From 0be7c8655922319e0caa7f713cbe7ed32723d997 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Wed, 7 Oct 2026 11:16:00 -0400 Subject: [PATCH 1/4] stdsuite: ECP systems ch2i2 (closed) / ch2i (open) with def2-svp Adds non-equilibrium C2v CH2I2 and CH2I to std_molecules (I with 28-e def2 ECP), def2-svp generics, and CONV-{AE,FC}-CONV, CONV-{AE,FC}-DF, and DF-{AE,FC}-DF blocks (rhf/uhf sd; rohf sd+sc) with HF, MP2, CCSD, and CCSD(T) reference values. All values from psi4; every analytic gradient stored was checked against findif-5 of energies (Cartesian steps) to <=1.5e-7, analytic HF hessians against findif, and cross-module values (occ/dfmp2/dfocc/ccenergy/fnocc) against each other. Provenance noted inline. No values for existing systems changed. Co-Authored-By: Claude Opus 5.5 --- qcengine/programs/tests/standard_suite_ref.py | 707 ++++++++++++++++++ 1 file changed, 707 insertions(+) diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index cc0337fd7..6be528906 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -64,6 +64,28 @@ F 0. 0. 0.08729475 units bohr """, + # ECP systems (I carries a 28-electron def2 ECP). Non-equilibrium C2v geometries for nonzero gradients. + "ch2i2": """ + C + I 1 RI + I 1 RI 2 AI + X 1 1.0 2 AX 3 0.0 + H 1 RH 4 AH 2 90.0 + H 1 RH 4 AH 2 -90.0 + + RI=2.15 + AI=112.0 + AX=56.0 + RH=1.09 + AH=56.5 + """, + "ch2i": """ + 0 2 + C + I 1 2.10 + H 1 1.08 2 118.0 + H 1 1.08 2 118.0 3 180.0 + """, } std_molecules["bh3p-xyz"] = std_molecules["bh3p"] @@ -80,6 +102,10 @@ "h2o_cfour-qz2p_fc": (48, 48, 5, 5), "nh2_cfour-qz2p_ae": (48, 48, 5, 4), "nh2_cfour-qz2p_fc": (48, 48, 5, 4), + "ch2i2_def2-svp_ae": (76, 76, 29, 29), + "ch2i2_def2-svp_fc": (76, 76, 29, 29), + "ch2i_def2-svp_ae": (50, 50, 17, 16), + "ch2i_def2-svp_fc": (50, 50, 17, 16), } _std_generics = { k: dict(zip(["N BASIS FUNCTIONS", "N MOLECULAR ORBITALS", "N ALPHA ELECTRONS", "N BETA ELECTRONS"], v)) @@ -125,6 +151,16 @@ _scf_nh2_adz_cd_rohf = -55.57065536578708 +_scf_ch2i2_svp_pk_rhf = -632.059118603660 +_scf_ch2i_svp_pk_uhf = -335.598500188643 +_scf_ch2i_svp_pk_rohf = -335.593050743108 + +_scf_ch2i2_svp_df_rhf = -632.059015973918 +_scf_ch2i_svp_df_uhf = -335.598471132980 +_scf_ch2i_svp_df_rohf = -335.593021509337 + + + # fmt: off _grad_scf_hf_dz_pk_rhf = np.array([0.0, 0.0, -0.019789748774, -0.0, -0.0, 0.019789748774]).reshape((-1, 3)) _grad_scf_bh3p_dz_pk_uhf = np.array([ 0.0, 0.0, 0.018283596898, 0.0, 0.0, -0.016914487538, -0.0, 0.004869782481, -0.00068455468, 0.0, -0.004869782481, -0.00068455468,]).reshape((-1, 3)) @@ -163,6 +199,16 @@ _grad_scf_h2o_adz_cd_rhf = np.array([0.0, 0.0, -0.021374103228, 0.0, -0.011265854947, 0.010687051614, 0.0, 0.011265854947, 0.010687051614]).reshape((-1, 3)) _grad_scf_nh2_adz_cd_uhf = np.array([0.0, 0.0, 0.00848026807, 0.0, 0.004537635752, -0.004240134035, 0.0, -0.004537635752, -0.004240134035]).reshape((-1, 3)) _grad_scf_nh2_adz_cd_rohf = np.array([0.0, 0.0, 0.007661397585, 0.0, 0.003876803846, -0.003830698792, 0.0, -0.003876803846, -0.003830698792]).reshape((-1, 3)) + + +_grad_scf_ch2i2_svp_pk_rhf = np.array([0.0000000000, 0.0000000000, 0.0229264895, 0.0, 0.0658787693, -0.0327860709, 0.0000000000, -0.0658787693, -0.0327860709, 0.0331021458, 0.0000000000, 0.0213228261, -0.0331021458, 0.0, 0.0213228261]).reshape((-1, 3)) +_grad_scf_ch2i_svp_pk_uhf = np.array([0.0000000000, 0.0, -0.0086425006, 0.0000000000, 0.0000000000, 0.0086371803, 0.0, 0.0007949315, 0.0000026602, 0.0000000000, -0.0007949315, 0.0000026602]).reshape((-1, 3)) +_grad_scf_ch2i_svp_pk_rohf = np.array([0.0000000000, 0.0, -0.0090864067, 0.0000000000, 0.0000000000, 0.0102285776, 0.0, 0.0017466775, -0.0005710855, 0.0000000000, -0.0017466775, -0.0005710855]).reshape((-1, 3)) + +_grad_scf_ch2i2_svp_df_rhf = np.array([0.0000000000, 0.0000000000, 0.0229479124, 0.0, 0.0658982857, -0.0327908001, 0.0000000000, -0.0658982857, -0.0327908001, 0.0331115965, 0.0000000000, 0.0213168439, -0.0331115965, 0.0, 0.0213168439]).reshape((-1, 3)) +_grad_scf_ch2i_svp_df_uhf = np.array([0.0000000000, 0.0000000000, -0.0086429718, 0.0000000000, 0.0000000000, 0.0086279517, 0.0, 0.0007927427, 0.0000075101, 0.0000000000, -0.0007927427, 0.0000075101]).reshape((-1, 3)) +_grad_scf_ch2i_svp_df_rohf = np.array([0.0000000000, 0.0000000000, -0.0090873633, 0.0000000000, 0.0000000000, 0.0102196407, 0.0, 0.0017442011, -0.0005661387, 0.0000000000, -0.0017442011, -0.0005661387]).reshape((-1, 3)) + # fmt: on @@ -443,6 +489,100 @@ _hess_scf_nh2_adz_cd_rohf = np.zeros(81).reshape((9, 9)) +_hess_scf_ch2i2_svp_pk_rhf = np.array([ # psi4 analytic; == findif-5 of energies (needs psi4 ECPInt deriv2 per-center fix) + 0.4181050677, 0.0, 0.0000000000, 0.0440003715, 0.0000000000, 0.0, 0.0440003715, 0.0, 0.0, -0.2530529054, 0.0, 0.1159654977, -0.2530529054, 0.0000000000, -0.1159654977, + 0.0, 0.1123624883, 0.0, 0.0000000000, -0.1019353945, 0.0567165740, 0.0, -0.1019353945, -0.0567165740, 0.0000000000, 0.0457541503, 0.0, 0.0000000000, 0.0457541503, 0.0000000000, + 0.0000000000, 0.0, 0.2129734630, 0.0000000000, 0.0533328662, -0.0480254395, 0.0000000000, -0.0533328662, -0.0480254395, 0.1329513380, 0.0, -0.0584612920, -0.1329513380, 0.0000000000, -0.0584612920, + 0.0440003715, 0.0000000000, 0.0000000000, -0.0095566460, 0.0000000000, 0.0000000000, -0.0073010010, 0.0000000000, 0.0, -0.0135713623, 0.0169651937, 0.0105878813, -0.0135713623, -0.0169651937, -0.0105878813, + 0.0000000000, -0.1019353945, 0.0533328662, 0.0000000000, 0.1770121402, -0.0864670148, 0.0000000000, -0.0164247469, 0.0117879420, -0.0052131945, -0.0293259994, 0.0106731033, 0.0052131945, -0.0293259994, 0.0106731033, + 0.0, 0.0567165740, -0.0480254395, 0.0000000000, -0.0864670148, 0.0345340762, 0.0, -0.0117879420, 0.0018384227, 0.0075015246, 0.0207691914, 0.0058264703, -0.0075015246, 0.0207691914, 0.0058264703, + 0.0440003715, 0.0, 0.0000000000, -0.0073010010, 0.0000000000, 0.0, -0.0095566460, 0.0000000000, 0.0, -0.0135713623, -0.0169651937, 0.0105878813, -0.0135713623, 0.0169651937, -0.0105878813, + 0.0, -0.1019353945, -0.0533328662, 0.0000000000, -0.0164247469, -0.0117879420, 0.0000000000, 0.1770121402, 0.0864670148, 0.0052131945, -0.0293259994, -0.0106731033, -0.0052131945, -0.0293259994, -0.0106731033, + 0.0, -0.0567165740, -0.0480254395, 0.0, 0.0117879420, 0.0018384227, 0.0, 0.0864670148, 0.0345340762, 0.0075015246, -0.0207691914, 0.0058264703, -0.0075015246, -0.0207691914, 0.0058264703, + -0.2530529054, 0.0000000000, 0.1329513380, -0.0135713623, -0.0052131945, 0.0075015246, -0.0135713623, 0.0052131945, 0.0075015246, 0.3018941188, 0.0, -0.1425478238, -0.0216984889, 0.0000000000, -0.0054065635, + 0.0, 0.0457541503, 0.0, 0.0169651937, -0.0293259994, 0.0207691914, -0.0169651937, -0.0293259994, -0.0207691914, 0.0, 0.0300818790, 0.0000000000, 0.0, -0.0171840306, 0.0000000000, + 0.1159654977, 0.0, -0.0584612920, 0.0105878813, 0.0106731033, 0.0058264703, 0.0105878813, -0.0106731033, 0.0058264703, -0.1425478238, 0.0000000000, 0.0451493699, 0.0054065635, 0.0000000000, 0.0016589815, + -0.2530529054, 0.0000000000, -0.1329513380, -0.0135713623, 0.0052131945, -0.0075015246, -0.0135713623, -0.0052131945, -0.0075015246, -0.0216984889, 0.0, 0.0054065635, 0.3018941188, 0.0000000000, 0.1425478238, + 0.0000000000, 0.0457541503, 0.0000000000, -0.0169651937, -0.0293259994, 0.0207691914, 0.0169651937, -0.0293259994, -0.0207691914, 0.0000000000, -0.0171840306, 0.0000000000, 0.0000000000, 0.0300818790, 0.0, + -0.1159654977, 0.0000000000, -0.0584612920, -0.0105878813, 0.0106731033, 0.0058264703, -0.0105878813, -0.0106731033, 0.0058264703, -0.0054065635, 0.0000000000, 0.0016589815, 0.1425478238, 0.0, 0.0451493699, +]).reshape((15, 15)) +_hess_scf_ch2i_svp_pk_uhf = np.array([ # psi4 analytic; == findif-5 of energies + -0.0036135946, 0.0000000000, 0.0000000000, -0.0010516265, 0.0000000000, 0.0, 0.0023326106, 0.0, 0.0000000000, 0.0023326106, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6859470424, 0.0000000000, 0.0000000000, -0.0278610791, 0.0000000000, 0.0000000000, -0.3290429816, 0.1466753127, 0.0, -0.3290429816, -0.1466753127, + 0.0000000000, 0.0000000000, 0.3764164497, 0.0, 0.0000000000, -0.1335134096, 0.0000000000, 0.1386705788, -0.1214515200, 0.0000000000, -0.1386705788, -0.1214515200, + -0.0010516265, 0.0000000000, 0.0, 0.0019578643, 0.0000000000, 0.0000000000, -0.0004531189, 0.0000000000, 0.0, -0.0004531189, 0.0, 0.0, + 0.0000000000, -0.0278610791, 0.0000000000, 0.0000000000, 0.0159638262, 0.0, 0.0, 0.0059486265, 0.0120182976, 0.0000000000, 0.0059486265, -0.0120182976, + 0.0, 0.0000000000, -0.1335134096, 0.0000000000, 0.0, 0.1633998027, 0.0, -0.0078548482, -0.0149431965, 0.0, 0.0078548482, -0.0149431965, + 0.0023326106, 0.0000000000, 0.0000000000, -0.0004531189, 0.0, 0.0, -0.0007191778, 0.0, 0.0000000000, -0.0011603139, 0.0000000000, 0.0000000000, + 0.0, -0.3290429816, 0.1386705788, 0.0000000000, 0.0059486265, -0.0078548482, 0.0, 0.3307909253, -0.1447546705, 0.0, -0.0076965702, 0.0139389399, + 0.0000000000, 0.1466753127, -0.1214515200, 0.0, 0.0120182976, -0.0149431965, 0.0000000000, -0.1447546705, 0.1238408360, 0.0000000000, -0.0139389399, 0.0125538805, + 0.0023326106, 0.0, 0.0000000000, -0.0004531189, 0.0000000000, 0.0, -0.0011603139, 0.0, 0.0000000000, -0.0007191778, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290429816, -0.1386705788, 0.0, 0.0059486265, 0.0078548482, 0.0000000000, -0.0076965702, -0.0139389399, 0.0000000000, 0.3307909253, 0.1447546705, + 0.0000000000, -0.1466753127, -0.1214515200, 0.0, -0.0120182976, -0.0149431965, 0.0000000000, 0.0139389399, 0.0125538805, 0.0000000000, 0.1447546705, 0.1238408360, +]).reshape((12, 12)) +_hess_scf_ch2i_svp_pk_rohf = np.array([ # psi4 findif-5 of analytic grads + -0.0172297166, 0.0000000000, 0.0000000000, 0.0015059529, 0.0000000000, 0.0000000000, 0.0078618818, 0.0000000000, 0.0000000000, 0.0078618818, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6896490173, 0.0000000000, 0.0000000000, -0.0284688594, 0.0000000000, 0.0000000000, -0.3305900789, 0.1469514030, 0.0000000000, -0.3305900789, -0.1469514030, + 0.0000000000, 0.0000000000, 0.3834861641, 0.0000000000, 0.0000000000, -0.1398905818, 0.0000000000, 0.1388740949, -0.1217977912, 0.0000000000, -0.1388740949, -0.1217977912, + 0.0015059529, 0.0000000000, 0.0000000000, 0.0017837198, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0284688594, 0.0000000000, 0.0000000000, 0.0165286653, 0.0000000000, 0.0000000000, 0.0059700970, 0.0121874820, 0.0000000000, 0.0059700970, -0.0121874820, + 0.0000000000, 0.0000000000, -0.1398905818, 0.0000000000, 0.0000000000, 0.1710960176, 0.0000000000, -0.0080518747, -0.0156027179, 0.0000000000, 0.0080518747, -0.0156027179, + 0.0078618818, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, -0.0026238762, 0.0000000000, 0.0000000000, -0.0035931693, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305900789, 0.1388740949, 0.0000000000, 0.0059700970, -0.0080518747, 0.0000000000, 0.3324106422, -0.1449805526, 0.0000000000, -0.0077906603, 0.0141583324, + 0.0000000000, 0.1469514030, -0.1217977912, 0.0000000000, 0.0121874820, -0.0156027179, 0.0000000000, -0.1449805526, 0.1249124705, 0.0000000000, -0.0141583324, 0.0124880386, + 0.0078618818, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, -0.0035931693, 0.0000000000, 0.0000000000, -0.0026238762, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305900789, -0.1388740949, 0.0000000000, 0.0059700970, 0.0080518747, 0.0000000000, -0.0077906603, -0.0141583324, 0.0000000000, 0.3324106422, 0.1449805526, + 0.0000000000, -0.1469514030, -0.1217977912, 0.0000000000, -0.0121874820, -0.0156027179, 0.0000000000, 0.0141583324, 0.0124880386, 0.0000000000, 0.1449805526, 0.1249124705, +]).reshape((12, 12)) + +_hess_scf_ch2i2_svp_df_rhf = np.array([ # psi4 findif-5 of analytic grads + 0.4180399459, 0.0000000000, 0.0000000000, 0.0440163585, 0.0000000000, 0.0000000000, 0.0440163585, 0.0000000000, 0.0000000000, -0.2530363315, 0.0000000000, 0.1159385440, -0.2530363315, 0.0000000000, -0.1159385440, + 0.0000000000, 0.1122702705, 0.0000000000, 0.0000000000, -0.1019215145, 0.0566871142, 0.0000000000, -0.1019215145, -0.0566871142, 0.0000000000, 0.0457863793, 0.0000000000, 0.0000000000, 0.0457863793, 0.0000000000, + 0.0000000000, 0.0000000000, 0.2129723019, 0.0000000000, 0.0533559665, -0.0480309199, 0.0000000000, -0.0533559665, -0.0480309199, 0.1329577726, 0.0000000000, -0.0584552311, -0.1329577726, 0.0000000000, -0.0584552311, + 0.0440163585, 0.0000000000, 0.0000000000, -0.0095682785, 0.0000000000, 0.0000000000, -0.0073105810, 0.0000000000, 0.0000000000, -0.0135687495, 0.0169574863, 0.0105986103, -0.0135687495, -0.0169574863, -0.0105986103, + 0.0000000000, -0.1019215145, 0.0533559665, 0.0000000000, 0.1769766864, -0.0864584424, 0.0000000000, -0.0164071002, 0.0117977334, -0.0051970642, -0.0293240358, 0.0106523713, 0.0051970642, -0.0293240358, 0.0106523713, + 0.0000000000, 0.0566871142, -0.0480309199, 0.0000000000, -0.0864584424, 0.0345302341, 0.0000000000, -0.0117977334, 0.0018278351, 0.0074940871, 0.0207845308, 0.0058364254, -0.0074940871, 0.0207845308, 0.0058364254, + 0.0440163585, 0.0000000000, 0.0000000000, -0.0073105810, 0.0000000000, 0.0000000000, -0.0095682785, 0.0000000000, 0.0000000000, -0.0135687495, -0.0169574863, 0.0105986103, -0.0135687495, 0.0169574863, -0.0105986103, + 0.0000000000, -0.1019215145, -0.0533559665, 0.0000000000, -0.0164071002, -0.0117977334, 0.0000000000, 0.1769766864, 0.0864584424, 0.0051970642, -0.0293240358, -0.0106523713, -0.0051970642, -0.0293240358, -0.0106523713, + 0.0000000000, -0.0566871142, -0.0480309199, 0.0000000000, 0.0117977334, 0.0018278351, 0.0000000000, 0.0864584424, 0.0345302341, 0.0074940871, -0.0207845308, 0.0058364254, -0.0074940871, -0.0207845308, 0.0058364254, + -0.2530363315, 0.0000000000, 0.1329577726, -0.0135687495, -0.0051970642, 0.0074940871, -0.0135687495, 0.0051970642, 0.0074940871, 0.3018821665, 0.0000000000, -0.1425408557, -0.0217083361, 0.0000000000, -0.0054050911, + 0.0000000000, 0.0457863793, 0.0000000000, 0.0169574863, -0.0293240358, 0.0207845308, -0.0169574863, -0.0293240358, -0.0207845308, 0.0000000000, 0.0300484592, 0.0000000000, 0.0000000000, -0.0171867668, 0.0000000000, + 0.1159385440, 0.0000000000, -0.0584552311, 0.0105986103, 0.0106523713, 0.0058364254, 0.0105986103, -0.0106523713, 0.0058364254, -0.1425408557, 0.0000000000, 0.0451166354, 0.0054050911, 0.0000000000, 0.0016657449, + -0.2530363315, 0.0000000000, -0.1329577726, -0.0135687495, 0.0051970642, -0.0074940871, -0.0135687495, -0.0051970642, -0.0074940871, -0.0217083361, 0.0000000000, 0.0054050911, 0.3018821665, 0.0000000000, 0.1425408557, + 0.0000000000, 0.0457863793, 0.0000000000, -0.0169574863, -0.0293240358, 0.0207845308, 0.0169574863, -0.0293240358, -0.0207845308, 0.0000000000, -0.0171867668, 0.0000000000, 0.0000000000, 0.0300484592, 0.0000000000, + -0.1159385440, 0.0000000000, -0.0584552311, -0.0105986103, 0.0106523713, 0.0058364254, -0.0105986103, -0.0106523713, 0.0058364254, -0.0054050911, 0.0000000000, 0.0016657449, 0.1425408557, 0.0000000000, 0.0451166354, +]).reshape((15, 15)) +_hess_scf_ch2i_svp_df_uhf = np.array([ # psi4 findif-5 of analytic grads + -0.0036380126, 0.0000000000, 0.0000000000, -0.0010458435, 0.0000000000, 0.0000000000, 0.0023419281, 0.0000000000, 0.0000000000, 0.0023419281, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6858783799, 0.0000000000, 0.0000000000, -0.0278601461, 0.0000000000, 0.0000000000, -0.3290091169, 0.1466582667, 0.0000000000, -0.3290091169, -0.1466582667, + 0.0000000000, 0.0000000000, 0.3764130802, 0.0000000000, 0.0000000000, -0.1335420881, 0.0000000000, 0.1386444939, -0.1214354960, 0.0000000000, -0.1386444939, -0.1214354960, + -0.0010458435, 0.0000000000, 0.0000000000, 0.0019547450, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0278601461, 0.0000000000, 0.0000000000, 0.0159637176, 0.0000000000, 0.0000000000, 0.0059482142, 0.0120210949, 0.0000000000, 0.0059482142, -0.0120210949, + 0.0000000000, 0.0000000000, -0.1335420881, 0.0000000000, 0.0000000000, 0.1634258363, 0.0000000000, -0.0078604242, -0.0149418741, 0.0000000000, 0.0078604242, -0.0149418741, + 0.0023419281, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, -0.0007237737, 0.0000000000, 0.0000000000, -0.0011637036, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290091169, 0.1386444939, 0.0000000000, 0.0059482142, -0.0078604242, 0.0000000000, 0.3307430374, -0.1447317157, 0.0000000000, -0.0076821347, 0.0139476460, + 0.0000000000, 0.1466582667, -0.1214354960, 0.0000000000, 0.0120210949, -0.0149418741, 0.0000000000, -0.1447317157, 0.1238308419, 0.0000000000, -0.0139476460, 0.0125465282, + 0.0023419281, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, -0.0011637036, 0.0000000000, 0.0000000000, -0.0007237737, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290091169, -0.1386444939, 0.0000000000, 0.0059482142, 0.0078604242, 0.0000000000, -0.0076821347, -0.0139476460, 0.0000000000, 0.3307430374, 0.1447317157, + 0.0000000000, -0.1466582667, -0.1214354960, 0.0000000000, -0.0120210949, -0.0149418741, 0.0000000000, 0.0139476460, 0.0125465282, 0.0000000000, 0.1447317157, 0.1238308419, +]).reshape((12, 12)) +_hess_scf_ch2i_svp_df_rohf = np.array([ # psi4 findif-5 of analytic grads + -0.0172579397, 0.0000000000, 0.0000000000, 0.0015105076, 0.0000000000, 0.0000000000, 0.0078737161, 0.0000000000, 0.0000000000, 0.0078737161, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6895834207, 0.0000000000, 0.0000000000, -0.0284672334, 0.0000000000, 0.0000000000, -0.3305580936, 0.1469358265, 0.0000000000, -0.3305580936, -0.1469358265, + 0.0000000000, 0.0000000000, 0.3834877759, 0.0000000000, 0.0000000000, -0.1399235276, 0.0000000000, 0.1388520251, -0.1217821241, 0.0000000000, -0.1388520251, -0.1217821241, + 0.0015105076, 0.0000000000, 0.0000000000, 0.0017818906, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0284672334, 0.0000000000, 0.0000000000, 0.0165280435, 0.0000000000, 0.0000000000, 0.0059695949, 0.0121901689, 0.0000000000, 0.0059695949, -0.0121901689, + 0.0000000000, 0.0000000000, -0.1399235276, 0.0000000000, 0.0000000000, 0.1711248482, 0.0000000000, -0.0080604966, -0.0156006603, 0.0000000000, 0.0080604966, -0.0156006603, + 0.0078737161, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, -0.0026297942, 0.0000000000, 0.0000000000, -0.0035977228, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305580936, 0.1388520251, 0.0000000000, 0.0059695949, -0.0080604966, 0.0000000000, 0.3323640743, -0.1449587619, 0.0000000000, -0.0077755757, 0.0141672335, + 0.0000000000, 0.1469358265, -0.1217821241, 0.0000000000, 0.0121901689, -0.0156006603, 0.0000000000, -0.1449587619, 0.1249025810, 0.0000000000, -0.0141672335, 0.0124802034, + 0.0078737161, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, -0.0035977228, 0.0000000000, 0.0000000000, -0.0026297942, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305580936, -0.1388520251, 0.0000000000, 0.0059695949, 0.0080604966, 0.0000000000, -0.0077755757, -0.0141672335, 0.0000000000, 0.3323640743, 0.1449587619, + 0.0000000000, -0.1469358265, -0.1217821241, 0.0000000000, -0.0121901689, -0.0156006603, 0.0000000000, 0.0141672335, 0.0124802034, 0.0000000000, 0.1449587619, 0.1249025810, +]).reshape((12, 12)) + + + # DFT FUNCTIONAL portion of B2PLYP from psi 99,590 _b2plyp_hf_dz_pk_rhf = -100.3005792821600437 _b2plyp_bh3p_dz_pk_uhf = -26.0528813461710449 @@ -6012,6 +6152,139 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, + # ECP: ch2i2/ch2i def2-svp + { + "meta": { + "system": "ch2i2", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rhf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, + "MP2 CORRELATION ENERGY": -0.442725539132, # occ + "MP2 SINGLES ENERGY": 0.000000000000, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.127801604906, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0331433659, 0.0, 0.0680134391, -0.0393023446, 0.0000000000, -0.0680134391, -0.0393023446, 0.0384739178, 0.0000000000, 0.0227306617, -0.0384739178, 0.0, 0.0227306617]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) + "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads + [ + 0.4548055009, 0.0000000000, 0.0000000000, 0.0366477406, 0.0000000000, 0.0000000000, 0.0366477406, 0.0000000000, 0.0000000000, -0.2640504910, 0.0000000000, 0.1359447779, -0.2640504910, 0.0000000000, -0.1359447779, + 0.0000000000, 0.0641197568, 0.0000000000, 0.0000000000, -0.0807656545, 0.0429593470, 0.0000000000, -0.0807656545, -0.0429593470, 0.0000000000, 0.0487057761, 0.0000000000, 0.0000000000, 0.0487057761, 0.0000000000, + 0.0000000000, 0.0000000000, 0.1846734284, 0.0000000000, 0.0641228321, -0.0498035620, 0.0000000000, -0.0641228321, -0.0498035620, 0.1366842045, 0.0000000000, -0.0425331522, -0.1366842045, 0.0000000000, -0.0425331522, + 0.0366477406, 0.0000000000, 0.0000000000, -0.0097409986, 0.0000000000, 0.0000000000, -0.0039926892, 0.0000000000, 0.0000000000, -0.0114570264, 0.0141624631, 0.0052253193, -0.0114570264, -0.0141624631, -0.0052253193, + 0.0000000000, -0.0807656545, 0.0641228321, 0.0000000000, 0.1609790115, -0.0803588696, 0.0000000000, -0.0146870872, 0.0078683072, -0.0026976840, -0.0327631349, 0.0041838652, 0.0026976840, -0.0327631349, 0.0041838652, + 0.0000000000, 0.0429593470, -0.0498035620, 0.0000000000, -0.0803588696, 0.0320098471, 0.0000000000, -0.0078683072, 0.0079720246, 0.0029676555, 0.0226339149, 0.0049108451, -0.0029676555, 0.0226339149, 0.0049108451, + 0.0366477406, 0.0000000000, 0.0000000000, -0.0039926892, 0.0000000000, 0.0000000000, -0.0097409986, 0.0000000000, 0.0000000000, -0.0114570264, -0.0141624631, 0.0052253193, -0.0114570264, 0.0141624631, -0.0052253193, + 0.0000000000, -0.0807656545, -0.0641228321, 0.0000000000, -0.0146870872, -0.0078683072, 0.0000000000, 0.1609790115, 0.0803588696, 0.0026976840, -0.0327631349, -0.0041838652, -0.0026976840, -0.0327631349, -0.0041838652, + 0.0000000000, -0.0429593470, -0.0498035620, 0.0000000000, 0.0078683072, 0.0079720246, 0.0000000000, 0.0803588696, 0.0320098471, 0.0029676555, -0.0226339149, 0.0049108451, -0.0029676555, -0.0226339149, 0.0049108451, + -0.2640504910, 0.0000000000, 0.1366842045, -0.0114570264, -0.0026976840, 0.0029676555, -0.0114570264, 0.0026976840, 0.0029676555, 0.3086528218, 0.0000000000, -0.1445074660, -0.0216882780, 0.0000000000, 0.0018879505, + 0.0000000000, 0.0487057761, 0.0000000000, 0.0141624631, -0.0327631349, 0.0226339149, -0.0141624631, -0.0327631349, -0.0226339149, 0.0000000000, 0.0249833745, 0.0000000000, 0.0000000000, -0.0081628808, 0.0000000000, + 0.1359447779, 0.0000000000, -0.0425331522, 0.0052253193, 0.0041838652, 0.0049108451, 0.0052253193, -0.0041838652, 0.0049108451, -0.1445074660, 0.0000000000, 0.0466932601, -0.0018879505, 0.0000000000, -0.0139817982, + -0.2640504910, 0.0000000000, -0.1366842045, -0.0114570264, 0.0026976840, -0.0029676555, -0.0114570264, -0.0026976840, -0.0029676555, -0.0216882780, 0.0000000000, -0.0018879505, 0.3086528218, 0.0000000000, 0.1445074660, + 0.0000000000, 0.0487057761, 0.0000000000, -0.0141624631, -0.0327631349, 0.0226339149, 0.0141624631, -0.0327631349, -0.0226339149, 0.0000000000, -0.0081628808, 0.0000000000, 0.0000000000, 0.0249833745, 0.0000000000, + -0.1359447779, 0.0000000000, -0.0425331522, -0.0052253193, 0.0041838652, 0.0049108451, -0.0052253193, -0.0041838652, 0.0049108451, 0.0018879505, 0.0000000000, -0.0139817982, 0.1445074660, 0.0000000000, 0.0466932601, + ] + ).reshape((15, 15)), + "CCSD CORRELATION ENERGY": -0.462312557675, # ccenergy + "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.117320976574, # ccenergy + "(T) CORRECTION ENERGY": -0.017688804627, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0334198146, 0.0, 0.0725035669, -0.0396998193, 0.0000000000, -0.0725035669, -0.0396998193, 0.0352369273, 0.0000000000, 0.0229899120, -0.0352369273, 0.0, 0.0229899120]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0379371084, 0.0, 0.0764885911, -0.0422440478, 0.0000000000, -0.0764885911, -0.0422440478, 0.0360641217, 0.0000000000, 0.0232754936, -0.0360641217, 0.0, 0.0232754936]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 3e-08 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "uhf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, + "MP2 CORRELATION ENERGY": -0.253473391540, # occ + "MP2 SINGLES ENERGY": 0.000000000000, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067268418112, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0209690828, 0.0000000000, 0.0000000000, 0.0165806926, 0.0000000000, -0.0038751448, 0.0021941951, 0.0, 0.0038751448, 0.0021941951]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) + "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads + [ + -0.0084128904, 0.0000000000, 0.0000000000, -0.0026199706, 0.0000000000, 0.0000000000, 0.0055164305, 0.0000000000, 0.0000000000, 0.0055164305, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6872973627, 0.0000000000, 0.0000000000, -0.0284113431, 0.0000000000, 0.0000000000, -0.3294430098, 0.1497021918, 0.0000000000, -0.3294430098, -0.1497021918, + 0.0000000000, 0.0000000000, 0.3728595960, 0.0000000000, 0.0000000000, -0.1372245156, 0.0000000000, 0.1414476820, -0.1178175402, 0.0000000000, -0.1414476820, -0.1178175402, + -0.0026199706, 0.0000000000, 0.0000000000, 0.0038749805, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0284113431, 0.0000000000, 0.0000000000, 0.0172340662, 0.0000000000, 0.0000000000, 0.0055886385, 0.0114044675, 0.0000000000, 0.0055886385, -0.0114044675, + 0.0000000000, 0.0000000000, -0.1372245156, 0.0000000000, 0.0000000000, 0.1637917409, 0.0000000000, -0.0077732191, -0.0132836126, 0.0000000000, 0.0077732191, -0.0132836126, + 0.0055164305, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, -0.0035196903, 0.0000000000, 0.0000000000, -0.0013692352, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3294430098, 0.1414476820, 0.0000000000, 0.0055886385, -0.0077732191, 0.0000000000, 0.3305599214, -0.1473905611, 0.0000000000, -0.0067055500, 0.0137160982, + 0.0000000000, 0.1497021918, -0.1178175402, 0.0000000000, 0.0114044675, -0.0132836126, 0.0000000000, -0.1473905611, 0.1198638862, 0.0000000000, -0.0137160982, 0.0112372666, + 0.0055164305, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, -0.0013692352, 0.0000000000, 0.0000000000, -0.0035196903, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3294430098, -0.1414476820, 0.0000000000, 0.0055886385, 0.0077732191, 0.0000000000, -0.0067055500, -0.0137160982, 0.0000000000, 0.3305599214, 0.1473905611, + 0.0000000000, -0.1497021918, -0.1178175402, 0.0000000000, -0.0114044675, -0.0132836126, 0.0000000000, 0.0137160982, 0.0112372666, 0.0000000000, 0.1473905611, 0.1198638862, + ] + ).reshape((12, 12)), + "CCSD CORRELATION ENERGY": -0.278627986180, # ccenergy + "CCSD SINGLES ENERGY": -0.000000000000, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.064494527210, # ccenergy + "(T) CORRECTION ENERGY": -0.007174393334, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180582059, 0.0000000000, 0.0000000000, 0.0114829111, 0.0000000000, -0.0050866570, 0.0032876474, 0.0, 0.0050866570, 0.0032876474]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 6e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178766509, 0.0000000000, 0.0000000000, 0.0106856881, 0.0000000000, -0.0058867647, 0.0035954814, 0.0, 0.0058867647, 0.0035954814]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-08 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + "CCSD CORRELATION ENERGY": -0.284022116365, # ccenergy + "CCSD SINGLES ENERGY": -0.003481636421, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926962, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180117711, 0.0000000000, 0.0000000000, 0.0114405530, 0.0000000000, -0.0050922186, 0.0032856091, 0.0, 0.0050922186, 0.0032856091]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 1e-07 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + "MP2 CORRELATION ENERGY": -0.259654454409, # occ + "MP2 SINGLES ENERGY": -0.002850406118, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067512722058, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0200031403, 0.0000000000, 0.0000000000, 0.0155759734, 0.0000000000, -0.0039104628, 0.0022135834, 0.0000000000, 0.0039104628, 0.0022135834]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.284022116382, # ccenergy + "CCSD SINGLES ENERGY": -0.003481636427, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926960, # ccenergy + "(T) CORRECTION ENERGY": -0.007281384098, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0180117370, 0.0000000000, 0.0000000000, 0.0114407476, 0.0000000000, -0.0050922154, 0.0032854947, 0.0000000000, 0.0050922154, 0.0032854947]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + }, + }, # <<< CONV-FC-CONV >>> { "meta": { @@ -9424,6 +9697,104 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, + # ECP: ch2i2/ch2i def2-svp + { + "meta": { + "system": "ch2i2", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rhf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, + "MP2 CORRELATION ENERGY": -0.409480250144, # occ + "MP2 SINGLES ENERGY": 0.000000000000, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117552420885, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0345584947, 0.0000000000, 0.0687100665, -0.0396365969, 0.0000000000, -0.0687100665, -0.0396365969, 0.0393200030, 0.0000000000, 0.0223573495, -0.0393200030, 0.0000000000, 0.0223573495]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.431086391352, # ccenergy + "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.107852617341, # ccenergy + "(T) CORRECTION ENERGY": -0.016878037520, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0347784325, 0.0000000000, 0.0732612227, -0.0400543768, 0.0000000000, -0.0732612227, -0.0400543768, 0.0360193947, 0.0000000000, 0.0226651606, -0.0360193947, 0.0000000000, 0.0226651606]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0392964949, 0.0000000000, 0.0772096970, -0.0425712250, 0.0000000000, -0.0772096970, -0.0425712250, 0.0368592099, 0.0000000000, 0.0229229776, -0.0368592099, 0.0000000000, 0.0229229776]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "uhf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, + "MP2 CORRELATION ENERGY": -0.235814342518, # occ + "MP2 SINGLES ENERGY": 0.000000000000, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061871906701, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0213008118, 0.0000000000, 0.0000000000, 0.0161054405, 0.0000000000, -0.0046551143, 0.0025976856, 0.0000000000, 0.0046551143, 0.0025976856]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.261934277203, # ccenergy + "CCSD SINGLES ENERGY": -0.000000000000, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.059472243926, # ccenergy + "(T) CORRECTION ENERGY": -0.006779498845, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183782221, 0.0000000000, 0.0000000000, 0.0110046585, 0.0000000000, -0.0058590517, 0.0036867818, 0.0000000000, 0.0058590517, 0.0036867818]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0182159996, 0.0000000000, 0.0000000000, 0.0102211055, 0.0000000000, -0.0066621346, 0.0039974470, 0.0000000000, 0.0066621346, 0.0039974470]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + "CCSD CORRELATION ENERGY": -0.267302027391, # ccenergy + "CCSD SINGLES ENERGY": -0.003459432409, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657080384, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183371521, 0.0000000000, 0.0000000000, 0.0109673335, 0.0000000000, -0.0058651887, 0.0036849093, 0.0000000000, 0.0058651887, 0.0036849093]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + "MP2 CORRELATION ENERGY": -0.241949482614, # occ + "MP2 SINGLES ENERGY": -0.002823420513, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062106508071, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203421443, 0.0000000000, 0.0000000000, 0.0151146413, 0.0000000000, -0.0046871670, 0.0026137515, 0.0000000000, 0.0046871670, 0.0026137515]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.267306083332, # ccenergy + "CCSD SINGLES ENERGY": -0.003459120698, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657834506, # ccenergy + "(T) CORRECTION ENERGY": -0.006887246608, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183361883, 0.0000000000, 0.0000000000, 0.0109662330, 0.0000000000, -0.0058653254, 0.0036849777, 0.0000000000, 0.0058653254, 0.0036849777]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + }, + }, # <<< CONV-AE-CD >>> { "meta": { @@ -10182,6 +10553,86 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, + # ECP: ch2i2/ch2i def2-svp + { + "meta": { + "system": "ch2i2", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rhf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, + "MP2 CORRELATION ENERGY": -0.442771934288, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.128004499448, # dfmp2 + "CCSD CORRELATION ENERGY": -0.462769949561, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.017713219967, # dfocc + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "uhf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, + "MP2 CORRELATION ENERGY": -0.253421625498, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067323857908, # dfmp2 + "CCSD CORRELATION ENERGY": -0.278820404177, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.007185827387, # dfocc + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + "MP2 CORRELATION ENERGY": -0.259598748110, # dfmp2 + "MP2 SINGLES ENERGY": -0.002850406118, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067568378147, # dfmp2 + }, + }, # <<< CONV-FC-DF >>> { "meta": { @@ -10444,6 +10895,86 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, + # ECP: ch2i2/ch2i def2-svp + { + "meta": { + "system": "ch2i2", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rhf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, + "MP2 CORRELATION ENERGY": -0.409525941007, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117750347106, # dfmp2 + "CCSD CORRELATION ENERGY": -0.431543169303, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.016901219648, # dfocc + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "uhf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, + "MP2 CORRELATION ENERGY": -0.235762583269, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061924754411, # dfmp2 + "CCSD CORRELATION ENERGY": -0.262126616496, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.006790241953, # dfocc + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, + "MP2 CORRELATION ENERGY": -0.241893784205, # dfmp2 + "MP2 SINGLES ENERGY": -0.002823420513, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062159571244, # dfmp2 + }, + }, # <<< CD-AE-CD >>> { "meta": { @@ -14814,6 +15345,94 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, + # ECP: ch2i2/ch2i def2-svp + { + "meta": { + "system": "ch2i2", + "basis": "def2-svp", + "scf_type": "df", + "reference": "rhf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i2_svp_df_rhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_df_rhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_df_rhf, + "MP2 CORRELATION ENERGY": -0.442746578002, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.127998046221, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0331568159, 0.0, 0.0679989258, -0.0392941714, 0.0000000000, -0.0679989258, -0.0392941714, 0.0384866524, 0.0000000000, 0.0227157635, -0.0384866524, 0.0, 0.0227157635]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.462741632635, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.117257353993, # fnocc + "(T) CORRECTION ENERGY": -0.017710238028, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0334449118, 0.0, 0.0724894520, -0.0396854975, 0.0, -0.0724894520, -0.0396854975, 0.0352421738, 0.0, 0.0229630416, -0.0352421737, 0.0, 0.0229630416]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000004, 0.0379626007, 0.0, 0.0764684280, -0.0422267712, 0.0, -0.0764684276, -0.0422267711, 0.0360699605, -0.0000000004, 0.0232454708, -0.0360699605, -0.0000000004, 0.0232454708]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 2e-07 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "df", + "reference": "uhf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_df_uhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_uhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_uhf, + "MP2 CORRELATION ENERGY": -0.253402503516, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067318923072, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0209589329, 0.0, 0.0, 0.0165870422, 0.0000000000, -0.0038676424, 0.0021859453, 0.0000000000, 0.0038676424, 0.0021859453]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.278797521366, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.007184396751, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0, -0.0180411266, 0.0, 0.0, 0.0114862897, 0.0000000000, -0.0050702056, 0.0032774185, 0.0000000000, 0.0050702056, 0.0032774185]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 6e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178622051, 0.0, 0.0, 0.0106914101, 0.0000000000, -0.0058707559, 0.0035853975, 0.0, 0.0058707559, 0.0035853975]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "df", + "reference": "rohf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_df_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_rohf, + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "df", + "reference": "rohf", + "fcae": "ae", + "corl_type": "df", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_df_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_rohf, + "MP2 CORRELATION ENERGY": -0.259579712466, # dfmp2 + "MP2 SINGLES ENERGY": -0.002850420394, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067563620587, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0199922809, 0.0000000000, 0.0000000000, 0.0155828493, 0.0000000000, -0.0039022059, 0.0022047158, 0.0000000000, 0.0039022059, 0.0022047158]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) + }, + }, # <<< DF-FC-DF >>> { "meta": { @@ -16319,6 +16938,94 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, + # ECP: ch2i2/ch2i def2-svp + { + "meta": { + "system": "ch2i2", + "basis": "def2-svp", + "scf_type": "df", + "reference": "rhf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i2_svp_df_rhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_df_rhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_df_rhf, + "MP2 CORRELATION ENERGY": -0.409500852716, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117743996931, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0345719903, 0.0, 0.0686956947, -0.0396284707, 0.0000000000, -0.0686956947, -0.0396284707, 0.0393327324, 0.0000000000, 0.0223424756, -0.0393327324, 0.0, 0.0223424756]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.431515003847, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.107784070172, # fnocc + "(T) CORRECTION ENERGY": -0.016898281959, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0348034024, 0.0, 0.0732471226, -0.0400401327, 0.0, -0.0732471226, -0.0400401327, 0.0360246653, 0.0, 0.0226384315, -0.0360246653, 0.0, 0.0226384315]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD(T) TOTAL GRADIENT": np.array([0.0, -0.0000000001, 0.0393218967, 0.0, 0.0771895929, -0.0425540502, 0.0, -0.0771895930, -0.0425540502, 0.0368650601, 0.0000000002, 0.0228931018, -0.0368650601, 0.0000000002, 0.0228931018]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "df", + "reference": "uhf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_df_uhf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_uhf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_uhf, + "MP2 CORRELATION ENERGY": -0.235743634938, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061919883066, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0212904730, 0.0, 0.0, 0.0161116921, 0.0000000000, -0.0046476304, 0.0025893905, 0.0000000000, 0.0046476304, 0.0025893905]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.262103832360, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.006788828999, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0183608514, 0.0, 0.0, 0.0110079833, 0.0000000000, -0.0058426116, 0.0036764340, 0.0000000000, 0.0058426116, 0.0036764340]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0182012970, 0.0, 0.0000000000, 0.0102268201, 0.0000000000, -0.0066461408, 0.0039872385, 0.0, 0.0066461408, 0.0039872385]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "df", + "reference": "rohf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_df_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_rohf, + }, + }, + { + "meta": { + "system": "ch2i", + "basis": "def2-svp", + "scf_type": "df", + "reference": "rohf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_ch2i_svp_df_rohf, + "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_rohf, + "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_rohf, + "MP2 CORRELATION ENERGY": -0.241874915814, # dfmp2 + "MP2 SINGLES ENERGY": -0.002823432831, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062154875278, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203310558, 0.0000000000, 0.0000000000, 0.0151213865, 0.0000000000, -0.0046789292, 0.0026048347, 0.0000000000, 0.0046789292, 0.0026048347]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) + }, + }, # <<< lopsided SCF/CORL algorithms >>> # <<< lopsided DF-FC-CONV >>> { From 72b5316a9dbb7bfd3a6911b894b31b29be023729 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Wed, 7 Oct 2026 19:58:02 -0400 Subject: [PATCH 2/4] stdsuite: recompute ECP refs (ch2i2/ch2i def2-svp) with fixed Libecpint Libecpint had four accuracy defects in type-2 integrals for basis shells off the ECP centre (unrolled-kernel literals truncated to 6 digits, a wrong closed form for radial (1,1,10), an under-sized fallback quadrature window for high orders, closed-form cancellation for diffuse primitives). All 162 ECP reference values are regenerated with Psi4 linked to the fixed Libecpint, with the same generators, settings and provenance notes as before; nothing outside the ECP blocks changes. Changes vs the previous values: energies <=4e-8, gradients <=9e-8, analytic HF Hessians 1.2e-6 (ch2i2) / 6.2e-7 (ch2i), MP2 findif Hessians <=2.8e-6; findif-of-gradient DF/ROHF HF Hessians move up to 3.6e-5 (run-to-run findif noise for I). Every stored analytic gradient agrees with Cartesian-step findif of energies (<=2.8e-7 for DF, <=6e-8 otherwise) and every analytic Hessian with findif of analytic gradients (<=3.6e-6). Co-Authored-By: Claude Opus 5.5 --- qcengine/programs/tests/standard_suite_ref.py | 479 +++++++++--------- 1 file changed, 241 insertions(+), 238 deletions(-) diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index 6be528906..80a9648bf 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -65,6 +65,9 @@ units bohr """, # ECP systems (I carries a 28-electron def2 ECP). Non-equilibrium C2v geometries for nonzero gradients. + # Refs computed with Psi4 + Libecpint including its fixes for off-centre type-2 integrals (unrolled-kernel + # precision, closed form (1,1,10), high-order fallback quadrature, diffuse-primitive cancellation); + # older Libecpint differs by up to ~1e-6 in the analytic HF Hessians and ~1e-7 in gradients here. "ch2i2": """ C I 1 RI @@ -151,13 +154,13 @@ _scf_nh2_adz_cd_rohf = -55.57065536578708 -_scf_ch2i2_svp_pk_rhf = -632.059118603660 -_scf_ch2i_svp_pk_uhf = -335.598500188643 -_scf_ch2i_svp_pk_rohf = -335.593050743108 +_scf_ch2i2_svp_pk_rhf = -632.059118630884 +_scf_ch2i_svp_pk_uhf = -335.598500218874 +_scf_ch2i_svp_pk_rohf = -335.593050773154 -_scf_ch2i2_svp_df_rhf = -632.059015973918 -_scf_ch2i_svp_df_uhf = -335.598471132980 -_scf_ch2i_svp_df_rohf = -335.593021509337 +_scf_ch2i2_svp_df_rhf = -632.059016001151 +_scf_ch2i_svp_df_uhf = -335.598471163211 +_scf_ch2i_svp_df_rohf = -335.593021539384 @@ -201,13 +204,13 @@ _grad_scf_nh2_adz_cd_rohf = np.array([0.0, 0.0, 0.007661397585, 0.0, 0.003876803846, -0.003830698792, 0.0, -0.003876803846, -0.003830698792]).reshape((-1, 3)) -_grad_scf_ch2i2_svp_pk_rhf = np.array([0.0000000000, 0.0000000000, 0.0229264895, 0.0, 0.0658787693, -0.0327860709, 0.0000000000, -0.0658787693, -0.0327860709, 0.0331021458, 0.0000000000, 0.0213228261, -0.0331021458, 0.0, 0.0213228261]).reshape((-1, 3)) -_grad_scf_ch2i_svp_pk_uhf = np.array([0.0000000000, 0.0, -0.0086425006, 0.0000000000, 0.0000000000, 0.0086371803, 0.0, 0.0007949315, 0.0000026602, 0.0000000000, -0.0007949315, 0.0000026602]).reshape((-1, 3)) -_grad_scf_ch2i_svp_pk_rohf = np.array([0.0000000000, 0.0, -0.0090864067, 0.0000000000, 0.0000000000, 0.0102285776, 0.0, 0.0017466775, -0.0005710855, 0.0000000000, -0.0017466775, -0.0005710855]).reshape((-1, 3)) +_grad_scf_ch2i2_svp_pk_rhf = np.array([0.0, 0.0, 0.0229264976, 0.0, 0.0658787731, -0.0327860746, 0.0000000000, -0.0658787731, -0.0327860746, 0.0331021636, 0.0000000000, 0.0213228258, -0.0331021636, 0.0, 0.0213228258]).reshape((-1, 3)) +_grad_scf_ch2i_svp_pk_uhf = np.array([0.0000000000, 0.0, -0.0086424867, 0.0000000000, 0.0000000000, 0.0086371640, 0.0, 0.0007949328, 0.0000026613, 0.0000000000, -0.0007949328, 0.0000026613]).reshape((-1, 3)) +_grad_scf_ch2i_svp_pk_rohf = np.array([0.0000000000, 0.0, -0.0090863935, 0.0000000000, 0.0000000000, 0.0102285617, 0.0, 0.0017466788, -0.0005710841, 0.0000000000, -0.0017466788, -0.0005710841]).reshape((-1, 3)) -_grad_scf_ch2i2_svp_df_rhf = np.array([0.0000000000, 0.0000000000, 0.0229479124, 0.0, 0.0658982857, -0.0327908001, 0.0000000000, -0.0658982857, -0.0327908001, 0.0331115965, 0.0000000000, 0.0213168439, -0.0331115965, 0.0, 0.0213168439]).reshape((-1, 3)) -_grad_scf_ch2i_svp_df_uhf = np.array([0.0000000000, 0.0000000000, -0.0086429718, 0.0000000000, 0.0000000000, 0.0086279517, 0.0, 0.0007927427, 0.0000075101, 0.0000000000, -0.0007927427, 0.0000075101]).reshape((-1, 3)) -_grad_scf_ch2i_svp_df_rohf = np.array([0.0000000000, 0.0000000000, -0.0090873633, 0.0000000000, 0.0000000000, 0.0102196407, 0.0, 0.0017442011, -0.0005661387, 0.0000000000, -0.0017442011, -0.0005661387]).reshape((-1, 3)) +_grad_scf_ch2i2_svp_df_rhf = np.array([0.0, 0.0000000000, 0.0229479999, 0.0, 0.0658982555, -0.0327907838, 0.0000000000, -0.0658982555, -0.0327907838, 0.0331116559, 0.0000000000, 0.0213167838, -0.0331116559, 0.0, 0.0213167838]).reshape((-1, 3)) +_grad_scf_ch2i_svp_df_uhf = np.array([0.0000000000, 0.0000000000, -0.0086429507, 0.0000000000, 0.0000000000, 0.0086279373, 0.0, 0.0007927570, 0.0000075067, 0.0000000000, -0.0007927570, 0.0000075067]).reshape((-1, 3)) +_grad_scf_ch2i_svp_df_rohf = np.array([0.0000000000, 0.0000000000, -0.0090873465, 0.0000000000, 0.0000000000, 0.0102196230, 0.0, 0.0017442072, -0.0005661382, 0.0000000000, -0.0017442072, -0.0005661382]).reshape((-1, 3)) # fmt: on @@ -489,96 +492,96 @@ _hess_scf_nh2_adz_cd_rohf = np.zeros(81).reshape((9, 9)) -_hess_scf_ch2i2_svp_pk_rhf = np.array([ # psi4 analytic; == findif-5 of energies (needs psi4 ECPInt deriv2 per-center fix) - 0.4181050677, 0.0, 0.0000000000, 0.0440003715, 0.0000000000, 0.0, 0.0440003715, 0.0, 0.0, -0.2530529054, 0.0, 0.1159654977, -0.2530529054, 0.0000000000, -0.1159654977, - 0.0, 0.1123624883, 0.0, 0.0000000000, -0.1019353945, 0.0567165740, 0.0, -0.1019353945, -0.0567165740, 0.0000000000, 0.0457541503, 0.0, 0.0000000000, 0.0457541503, 0.0000000000, - 0.0000000000, 0.0, 0.2129734630, 0.0000000000, 0.0533328662, -0.0480254395, 0.0000000000, -0.0533328662, -0.0480254395, 0.1329513380, 0.0, -0.0584612920, -0.1329513380, 0.0000000000, -0.0584612920, - 0.0440003715, 0.0000000000, 0.0000000000, -0.0095566460, 0.0000000000, 0.0000000000, -0.0073010010, 0.0000000000, 0.0, -0.0135713623, 0.0169651937, 0.0105878813, -0.0135713623, -0.0169651937, -0.0105878813, - 0.0000000000, -0.1019353945, 0.0533328662, 0.0000000000, 0.1770121402, -0.0864670148, 0.0000000000, -0.0164247469, 0.0117879420, -0.0052131945, -0.0293259994, 0.0106731033, 0.0052131945, -0.0293259994, 0.0106731033, - 0.0, 0.0567165740, -0.0480254395, 0.0000000000, -0.0864670148, 0.0345340762, 0.0, -0.0117879420, 0.0018384227, 0.0075015246, 0.0207691914, 0.0058264703, -0.0075015246, 0.0207691914, 0.0058264703, - 0.0440003715, 0.0, 0.0000000000, -0.0073010010, 0.0000000000, 0.0, -0.0095566460, 0.0000000000, 0.0, -0.0135713623, -0.0169651937, 0.0105878813, -0.0135713623, 0.0169651937, -0.0105878813, - 0.0, -0.1019353945, -0.0533328662, 0.0000000000, -0.0164247469, -0.0117879420, 0.0000000000, 0.1770121402, 0.0864670148, 0.0052131945, -0.0293259994, -0.0106731033, -0.0052131945, -0.0293259994, -0.0106731033, - 0.0, -0.0567165740, -0.0480254395, 0.0, 0.0117879420, 0.0018384227, 0.0, 0.0864670148, 0.0345340762, 0.0075015246, -0.0207691914, 0.0058264703, -0.0075015246, -0.0207691914, 0.0058264703, - -0.2530529054, 0.0000000000, 0.1329513380, -0.0135713623, -0.0052131945, 0.0075015246, -0.0135713623, 0.0052131945, 0.0075015246, 0.3018941188, 0.0, -0.1425478238, -0.0216984889, 0.0000000000, -0.0054065635, - 0.0, 0.0457541503, 0.0, 0.0169651937, -0.0293259994, 0.0207691914, -0.0169651937, -0.0293259994, -0.0207691914, 0.0, 0.0300818790, 0.0000000000, 0.0, -0.0171840306, 0.0000000000, - 0.1159654977, 0.0, -0.0584612920, 0.0105878813, 0.0106731033, 0.0058264703, 0.0105878813, -0.0106731033, 0.0058264703, -0.1425478238, 0.0000000000, 0.0451493699, 0.0054065635, 0.0000000000, 0.0016589815, - -0.2530529054, 0.0000000000, -0.1329513380, -0.0135713623, 0.0052131945, -0.0075015246, -0.0135713623, -0.0052131945, -0.0075015246, -0.0216984889, 0.0, 0.0054065635, 0.3018941188, 0.0000000000, 0.1425478238, - 0.0000000000, 0.0457541503, 0.0000000000, -0.0169651937, -0.0293259994, 0.0207691914, 0.0169651937, -0.0293259994, -0.0207691914, 0.0000000000, -0.0171840306, 0.0000000000, 0.0000000000, 0.0300818790, 0.0, - -0.1159654977, 0.0000000000, -0.0584612920, -0.0105878813, 0.0106731033, 0.0058264703, -0.0105878813, -0.0106731033, 0.0058264703, -0.0054065635, 0.0000000000, 0.0016589815, 0.1425478238, 0.0, 0.0451493699, +_hess_scf_ch2i2_svp_pk_rhf = np.array([ # psi4 analytic; == findif-5 of analytic grads + 0.4181045083, 0.0, 0.0000000000, 0.0440006455, 0.0000000000, 0.0, 0.0440006455, 0.0, 0.0, -0.2530528996, 0.0000000000, 0.1159654945, -0.2530528996, 0.0000000000, -0.1159654945, + 0.0, 0.1123637275, 0.0, 0.0, -0.1019360133, 0.0567169007, 0.0000000000, -0.1019360133, -0.0567169007, 0.0000000000, 0.0457541495, 0.0000000000, 0.0, 0.0457541495, 0.0000000000, + 0.0000000000, 0.0, 0.2129729919, 0.0, 0.0533331932, -0.0480252168, 0.0, -0.0533331932, -0.0480252168, 0.1329513377, 0.0, -0.0584612792, -0.1329513377, 0.0, -0.0584612792, + 0.0440006455, 0.0, 0.0, -0.0095569173, 0.0000000000, 0.0, -0.0073009999, 0.0000000000, 0.0, -0.0135713641, 0.0169651963, 0.0105878806, -0.0135713641, -0.0169651963, -0.0105878806, + 0.0000000000, -0.1019360133, 0.0533331932, 0.0000000000, 0.1770127373, -0.0864673277, 0.0, -0.0164247596, 0.0117879440, -0.0052131932, -0.0293259822, 0.0106730953, 0.0052131932, -0.0293259822, 0.0106730953, + 0.0, 0.0567169007, -0.0480252168, 0.0, -0.0864673277, 0.0345338436, 0.0000000000, -0.0117879440, 0.0018384178, 0.0075015255, 0.0207691855, 0.0058264777, -0.0075015255, 0.0207691855, 0.0058264777, + 0.0440006455, 0.0000000000, 0.0, -0.0073009999, 0.0, 0.0000000000, -0.0095569173, 0.0000000000, 0.0, -0.0135713641, -0.0169651963, 0.0105878806, -0.0135713641, 0.0169651963, -0.0105878806, + 0.0, -0.1019360133, -0.0533331932, 0.0000000000, -0.0164247596, -0.0117879440, 0.0000000000, 0.1770127373, 0.0864673277, 0.0052131932, -0.0293259822, -0.0106730953, -0.0052131932, -0.0293259822, -0.0106730953, + 0.0, -0.0567169007, -0.0480252168, 0.0, 0.0117879440, 0.0018384178, 0.0, 0.0864673277, 0.0345338436, 0.0075015255, -0.0207691855, 0.0058264777, -0.0075015255, -0.0207691855, 0.0058264777, + -0.2530528996, 0.0000000000, 0.1329513377, -0.0135713641, -0.0052131932, 0.0075015255, -0.0135713641, 0.0052131932, 0.0075015255, 0.3018941135, 0.0, -0.1425478222, -0.0216984856, 0.0, -0.0054065664, + 0.0000000000, 0.0457541495, 0.0, 0.0169651963, -0.0293259822, 0.0207691855, -0.0169651963, -0.0293259822, -0.0207691855, 0.0, 0.0300818623, 0.0000000000, 0.0000000000, -0.0171840473, 0.0, + 0.1159654945, 0.0000000000, -0.0584612792, 0.0105878806, 0.0106730953, 0.0058264777, 0.0105878806, -0.0106730953, 0.0058264777, -0.1425478222, 0.0000000000, 0.0451493503, 0.0054065664, 0.0000000000, 0.0016589734, + -0.2530528996, 0.0, -0.1329513377, -0.0135713641, 0.0052131932, -0.0075015255, -0.0135713641, -0.0052131932, -0.0075015255, -0.0216984856, 0.0000000000, 0.0054065664, 0.3018941135, 0.0000000000, 0.1425478222, + 0.0000000000, 0.0457541495, 0.0, -0.0169651963, -0.0293259822, 0.0207691855, 0.0169651963, -0.0293259822, -0.0207691855, 0.0, -0.0171840473, 0.0000000000, 0.0000000000, 0.0300818623, 0.0, + -0.1159654945, 0.0000000000, -0.0584612792, -0.0105878806, 0.0106730953, 0.0058264777, -0.0105878806, -0.0106730953, 0.0058264777, -0.0054065664, 0.0, 0.0016589734, 0.1425478222, 0.0, 0.0451493503, ]).reshape((15, 15)) -_hess_scf_ch2i_svp_pk_uhf = np.array([ # psi4 analytic; == findif-5 of energies - -0.0036135946, 0.0000000000, 0.0000000000, -0.0010516265, 0.0000000000, 0.0, 0.0023326106, 0.0, 0.0000000000, 0.0023326106, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6859470424, 0.0000000000, 0.0000000000, -0.0278610791, 0.0000000000, 0.0000000000, -0.3290429816, 0.1466753127, 0.0, -0.3290429816, -0.1466753127, - 0.0000000000, 0.0000000000, 0.3764164497, 0.0, 0.0000000000, -0.1335134096, 0.0000000000, 0.1386705788, -0.1214515200, 0.0000000000, -0.1386705788, -0.1214515200, - -0.0010516265, 0.0000000000, 0.0, 0.0019578643, 0.0000000000, 0.0000000000, -0.0004531189, 0.0000000000, 0.0, -0.0004531189, 0.0, 0.0, - 0.0000000000, -0.0278610791, 0.0000000000, 0.0000000000, 0.0159638262, 0.0, 0.0, 0.0059486265, 0.0120182976, 0.0000000000, 0.0059486265, -0.0120182976, - 0.0, 0.0000000000, -0.1335134096, 0.0000000000, 0.0, 0.1633998027, 0.0, -0.0078548482, -0.0149431965, 0.0, 0.0078548482, -0.0149431965, - 0.0023326106, 0.0000000000, 0.0000000000, -0.0004531189, 0.0, 0.0, -0.0007191778, 0.0, 0.0000000000, -0.0011603139, 0.0000000000, 0.0000000000, - 0.0, -0.3290429816, 0.1386705788, 0.0000000000, 0.0059486265, -0.0078548482, 0.0, 0.3307909253, -0.1447546705, 0.0, -0.0076965702, 0.0139389399, - 0.0000000000, 0.1466753127, -0.1214515200, 0.0, 0.0120182976, -0.0149431965, 0.0000000000, -0.1447546705, 0.1238408360, 0.0000000000, -0.0139389399, 0.0125538805, - 0.0023326106, 0.0, 0.0000000000, -0.0004531189, 0.0000000000, 0.0, -0.0011603139, 0.0, 0.0000000000, -0.0007191778, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3290429816, -0.1386705788, 0.0, 0.0059486265, 0.0078548482, 0.0000000000, -0.0076965702, -0.0139389399, 0.0000000000, 0.3307909253, 0.1447546705, - 0.0000000000, -0.1466753127, -0.1214515200, 0.0, -0.0120182976, -0.0149431965, 0.0000000000, 0.0139389399, 0.0125538805, 0.0000000000, 0.1447546705, 0.1238408360, +_hess_scf_ch2i_svp_pk_uhf = np.array([ # psi4 analytic; == findif-5 of analytic grads + -0.0036137939, 0.0000000000, 0.0000000000, -0.0010514198, 0.0000000000, 0.0, 0.0023326068, 0.0, 0.0000000000, 0.0023326068, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6859468949, 0.0, 0.0000000000, -0.0278609291, 0.0000000000, 0.0000000000, -0.3290429829, 0.1466753143, 0.0, -0.3290429829, -0.1466753143, + 0.0000000000, 0.0, 0.3764170665, 0.0, 0.0000000000, -0.1335140285, 0.0000000000, 0.1386705828, -0.1214515190, 0.0000000000, -0.1386705828, -0.1214515190, + -0.0010514198, 0.0000000000, 0.0, 0.0019576557, 0.0, 0.0000000000, -0.0004531180, 0.0000000000, 0.0, -0.0004531180, 0.0, 0.0, + 0.0000000000, -0.0278609291, 0.0000000000, 0.0, 0.0159636759, 0.0, 0.0, 0.0059486266, 0.0120182971, 0.0000000000, 0.0059486266, -0.0120182971, + 0.0, 0.0000000000, -0.1335140285, 0.0000000000, 0.0, 0.1634004248, 0.0, -0.0078548500, -0.0149431982, 0.0, 0.0078548500, -0.0149431982, + 0.0023326068, 0.0000000000, 0.0000000000, -0.0004531180, 0.0, 0.0, -0.0007191760, 0.0, 0.0000000000, -0.0011603128, 0.0000000000, 0.0000000000, + 0.0, -0.3290429829, 0.1386705828, 0.0000000000, 0.0059486266, -0.0078548500, 0.0, 0.3307909269, -0.1447546721, 0.0, -0.0076965706, 0.0139389393, + 0.0000000000, 0.1466753143, -0.1214515190, 0.0, 0.0120182971, -0.0149431982, 0.0000000000, -0.1447546721, 0.1238408364, 0.0000000000, -0.0139389393, 0.0125538807, + 0.0023326068, 0.0, 0.0000000000, -0.0004531180, 0.0000000000, 0.0, -0.0011603128, 0.0, 0.0000000000, -0.0007191760, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290429829, -0.1386705828, 0.0, 0.0059486266, 0.0078548500, 0.0000000000, -0.0076965706, -0.0139389393, 0.0000000000, 0.3307909269, 0.1447546721, + 0.0000000000, -0.1466753143, -0.1214515190, 0.0, -0.0120182971, -0.0149431982, 0.0000000000, 0.0139389393, 0.0125538807, 0.0000000000, 0.1447546721, 0.1238408364, ]).reshape((12, 12)) _hess_scf_ch2i_svp_pk_rohf = np.array([ # psi4 findif-5 of analytic grads - -0.0172297166, 0.0000000000, 0.0000000000, 0.0015059529, 0.0000000000, 0.0000000000, 0.0078618818, 0.0000000000, 0.0000000000, 0.0078618818, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6896490173, 0.0000000000, 0.0000000000, -0.0284688594, 0.0000000000, 0.0000000000, -0.3305900789, 0.1469514030, 0.0000000000, -0.3305900789, -0.1469514030, - 0.0000000000, 0.0000000000, 0.3834861641, 0.0000000000, 0.0000000000, -0.1398905818, 0.0000000000, 0.1388740949, -0.1217977912, 0.0000000000, -0.1388740949, -0.1217977912, - 0.0015059529, 0.0000000000, 0.0000000000, 0.0017837198, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, - 0.0000000000, -0.0284688594, 0.0000000000, 0.0000000000, 0.0165286653, 0.0000000000, 0.0000000000, 0.0059700970, 0.0121874820, 0.0000000000, 0.0059700970, -0.0121874820, - 0.0000000000, 0.0000000000, -0.1398905818, 0.0000000000, 0.0000000000, 0.1710960176, 0.0000000000, -0.0080518747, -0.0156027179, 0.0000000000, 0.0080518747, -0.0156027179, - 0.0078618818, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, -0.0026238762, 0.0000000000, 0.0000000000, -0.0035931693, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3305900789, 0.1388740949, 0.0000000000, 0.0059700970, -0.0080518747, 0.0000000000, 0.3324106422, -0.1449805526, 0.0000000000, -0.0077906603, 0.0141583324, - 0.0000000000, 0.1469514030, -0.1217977912, 0.0000000000, 0.0121874820, -0.0156027179, 0.0000000000, -0.1449805526, 0.1249124705, 0.0000000000, -0.0141583324, 0.0124880386, - 0.0078618818, 0.0000000000, 0.0000000000, -0.0016448363, 0.0000000000, 0.0000000000, -0.0035931693, 0.0000000000, 0.0000000000, -0.0026238762, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3305900789, -0.1388740949, 0.0000000000, 0.0059700970, 0.0080518747, 0.0000000000, -0.0077906603, -0.0141583324, 0.0000000000, 0.3324106422, 0.1449805526, - 0.0000000000, -0.1469514030, -0.1217977912, 0.0000000000, -0.0121874820, -0.0156027179, 0.0000000000, 0.0141583324, 0.0124880386, 0.0000000000, 0.1449805526, 0.1249124705, + -0.0172302319, 0.0000000000, 0.0000000000, 0.0015064384, 0.0000000000, 0.0000000000, 0.0078618967, 0.0000000000, 0.0000000000, 0.0078618967, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6896499010, 0.0000000000, 0.0000000000, -0.0284695735, 0.0000000000, 0.0000000000, -0.3305901637, 0.1469512964, 0.0000000000, -0.3305901637, -0.1469512964, + 0.0000000000, 0.0000000000, 0.3834864537, 0.0000000000, 0.0000000000, -0.1398908640, 0.0000000000, 0.1388740946, -0.1217977949, 0.0000000000, -0.1388740946, -0.1217977949, + 0.0015064384, 0.0000000000, 0.0000000000, 0.0017832688, 0.0000000000, 0.0000000000, -0.0016448536, 0.0000000000, 0.0000000000, -0.0016448536, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0284695735, 0.0000000000, 0.0000000000, 0.0165292456, 0.0000000000, 0.0000000000, 0.0059701639, 0.0121875763, 0.0000000000, 0.0059701639, -0.0121875763, + 0.0000000000, 0.0000000000, -0.1398908640, 0.0000000000, 0.0000000000, 0.1710962970, 0.0000000000, -0.0080518698, -0.0156027165, 0.0000000000, 0.0080518698, -0.0156027165, + 0.0078618967, 0.0000000000, 0.0000000000, -0.0016448536, 0.0000000000, 0.0000000000, -0.0026238746, 0.0000000000, 0.0000000000, -0.0035931685, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305901637, 0.1388740946, 0.0000000000, 0.0059701639, -0.0080518698, 0.0000000000, 0.3324106550, -0.1449805487, 0.0000000000, -0.0077906552, 0.0141583240, + 0.0000000000, 0.1469512964, -0.1217977949, 0.0000000000, 0.0121875763, -0.0156027165, 0.0000000000, -0.1449805487, 0.1249124755, 0.0000000000, -0.0141583240, 0.0124880359, + 0.0078618967, 0.0000000000, 0.0000000000, -0.0016448536, 0.0000000000, 0.0000000000, -0.0035931685, 0.0000000000, 0.0000000000, -0.0026238746, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305901637, -0.1388740946, 0.0000000000, 0.0059701639, 0.0080518698, 0.0000000000, -0.0077906552, -0.0141583240, 0.0000000000, 0.3324106550, 0.1449805487, + 0.0000000000, -0.1469512964, -0.1217977949, 0.0000000000, -0.0121875763, -0.0156027165, 0.0000000000, 0.0141583240, 0.0124880359, 0.0000000000, 0.1449805487, 0.1249124755, ]).reshape((12, 12)) _hess_scf_ch2i2_svp_df_rhf = np.array([ # psi4 findif-5 of analytic grads - 0.4180399459, 0.0000000000, 0.0000000000, 0.0440163585, 0.0000000000, 0.0000000000, 0.0440163585, 0.0000000000, 0.0000000000, -0.2530363315, 0.0000000000, 0.1159385440, -0.2530363315, 0.0000000000, -0.1159385440, - 0.0000000000, 0.1122702705, 0.0000000000, 0.0000000000, -0.1019215145, 0.0566871142, 0.0000000000, -0.1019215145, -0.0566871142, 0.0000000000, 0.0457863793, 0.0000000000, 0.0000000000, 0.0457863793, 0.0000000000, - 0.0000000000, 0.0000000000, 0.2129723019, 0.0000000000, 0.0533559665, -0.0480309199, 0.0000000000, -0.0533559665, -0.0480309199, 0.1329577726, 0.0000000000, -0.0584552311, -0.1329577726, 0.0000000000, -0.0584552311, - 0.0440163585, 0.0000000000, 0.0000000000, -0.0095682785, 0.0000000000, 0.0000000000, -0.0073105810, 0.0000000000, 0.0000000000, -0.0135687495, 0.0169574863, 0.0105986103, -0.0135687495, -0.0169574863, -0.0105986103, - 0.0000000000, -0.1019215145, 0.0533559665, 0.0000000000, 0.1769766864, -0.0864584424, 0.0000000000, -0.0164071002, 0.0117977334, -0.0051970642, -0.0293240358, 0.0106523713, 0.0051970642, -0.0293240358, 0.0106523713, - 0.0000000000, 0.0566871142, -0.0480309199, 0.0000000000, -0.0864584424, 0.0345302341, 0.0000000000, -0.0117977334, 0.0018278351, 0.0074940871, 0.0207845308, 0.0058364254, -0.0074940871, 0.0207845308, 0.0058364254, - 0.0440163585, 0.0000000000, 0.0000000000, -0.0073105810, 0.0000000000, 0.0000000000, -0.0095682785, 0.0000000000, 0.0000000000, -0.0135687495, -0.0169574863, 0.0105986103, -0.0135687495, 0.0169574863, -0.0105986103, - 0.0000000000, -0.1019215145, -0.0533559665, 0.0000000000, -0.0164071002, -0.0117977334, 0.0000000000, 0.1769766864, 0.0864584424, 0.0051970642, -0.0293240358, -0.0106523713, -0.0051970642, -0.0293240358, -0.0106523713, - 0.0000000000, -0.0566871142, -0.0480309199, 0.0000000000, 0.0117977334, 0.0018278351, 0.0000000000, 0.0864584424, 0.0345302341, 0.0074940871, -0.0207845308, 0.0058364254, -0.0074940871, -0.0207845308, 0.0058364254, - -0.2530363315, 0.0000000000, 0.1329577726, -0.0135687495, -0.0051970642, 0.0074940871, -0.0135687495, 0.0051970642, 0.0074940871, 0.3018821665, 0.0000000000, -0.1425408557, -0.0217083361, 0.0000000000, -0.0054050911, - 0.0000000000, 0.0457863793, 0.0000000000, 0.0169574863, -0.0293240358, 0.0207845308, -0.0169574863, -0.0293240358, -0.0207845308, 0.0000000000, 0.0300484592, 0.0000000000, 0.0000000000, -0.0171867668, 0.0000000000, - 0.1159385440, 0.0000000000, -0.0584552311, 0.0105986103, 0.0106523713, 0.0058364254, 0.0105986103, -0.0106523713, 0.0058364254, -0.1425408557, 0.0000000000, 0.0451166354, 0.0054050911, 0.0000000000, 0.0016657449, - -0.2530363315, 0.0000000000, -0.1329577726, -0.0135687495, 0.0051970642, -0.0074940871, -0.0135687495, -0.0051970642, -0.0074940871, -0.0217083361, 0.0000000000, 0.0054050911, 0.3018821665, 0.0000000000, 0.1425408557, - 0.0000000000, 0.0457863793, 0.0000000000, -0.0169574863, -0.0293240358, 0.0207845308, 0.0169574863, -0.0293240358, -0.0207845308, 0.0000000000, -0.0171867668, 0.0000000000, 0.0000000000, 0.0300484592, 0.0000000000, - -0.1159385440, 0.0000000000, -0.0584552311, -0.0105986103, 0.0106523713, 0.0058364254, -0.0105986103, -0.0106523713, 0.0058364254, -0.0054050911, 0.0000000000, 0.0016657449, 0.1425408557, 0.0000000000, 0.0451166354, + 0.4180414833, 0.0000000000, 0.0000000000, 0.0440166733, 0.0000000000, 0.0000000000, 0.0440166733, 0.0000000000, 0.0000000000, -0.2530374149, 0.0000000000, 0.1159406757, -0.2530374149, 0.0000000000, -0.1159406757, + 0.0000000000, 0.1122975458, 0.0000000000, 0.0000000000, -0.1019283814, 0.0566945942, 0.0000000000, -0.1019283814, -0.0566945942, 0.0000000000, 0.0457796085, 0.0000000000, 0.0000000000, 0.0457796085, 0.0000000000, + 0.0000000000, 0.0000000000, 0.2129636531, 0.0000000000, 0.0533921416, -0.0480290841, 0.0000000000, -0.0533921416, -0.0480290841, 0.1329578864, 0.0000000000, -0.0584527425, -0.1329578864, 0.0000000000, -0.0584527425, + 0.0440166733, 0.0000000000, 0.0000000000, -0.0095735395, 0.0000000000, 0.0000000000, -0.0073053509, 0.0000000000, 0.0000000000, -0.0135688915, 0.0169587146, 0.0105987534, -0.0135688915, -0.0169587146, -0.0105987534, + 0.0000000000, -0.1019283814, 0.0533921416, 0.0000000000, 0.1769471523, -0.0864512430, 0.0000000000, -0.0163820878, 0.0118016917, -0.0051801558, -0.0293183415, 0.0106287049, 0.0051801558, -0.0293183415, 0.0106287049, + 0.0000000000, 0.0566945942, -0.0480290841, 0.0000000000, -0.0864512430, 0.0345225817, 0.0000000000, -0.0118016917, 0.0018391718, 0.0074956984, 0.0207791703, 0.0058336653, -0.0074956984, 0.0207791703, 0.0058336653, + 0.0440166733, 0.0000000000, 0.0000000000, -0.0073053509, 0.0000000000, 0.0000000000, -0.0095735395, 0.0000000000, 0.0000000000, -0.0135688915, -0.0169587146, 0.0105987534, -0.0135688915, 0.0169587146, -0.0105987534, + 0.0000000000, -0.1019283814, -0.0533921416, 0.0000000000, -0.0163820878, -0.0118016917, 0.0000000000, 0.1769471523, 0.0864512430, 0.0051801558, -0.0293183415, -0.0106287049, -0.0051801558, -0.0293183415, -0.0106287049, + 0.0000000000, -0.0566945942, -0.0480290841, 0.0000000000, 0.0118016917, 0.0018391718, 0.0000000000, 0.0864512430, 0.0345225817, 0.0074956984, -0.0207791703, 0.0058336653, -0.0074956984, -0.0207791703, 0.0058336653, + -0.2530374149, 0.0000000000, 0.1329578864, -0.0135688915, -0.0051801558, 0.0074956984, -0.0135688915, 0.0051801558, 0.0074956984, 0.3018846018, 0.0000000000, -0.1425437329, -0.0217094040, 0.0000000000, -0.0054055504, + 0.0000000000, 0.0457796085, 0.0000000000, 0.0169587146, -0.0293183415, 0.0207791703, -0.0169587146, -0.0293183415, -0.0207791703, 0.0000000000, 0.0300463044, 0.0000000000, 0.0000000000, -0.0171892298, 0.0000000000, + 0.1159406757, 0.0000000000, -0.0584527425, 0.0105987534, 0.0106287049, 0.0058336653, 0.0105987534, -0.0106287049, 0.0058336653, -0.1425437329, 0.0000000000, 0.0451200152, 0.0054055504, 0.0000000000, 0.0016653967, + -0.2530374149, 0.0000000000, -0.1329578864, -0.0135688915, 0.0051801558, -0.0074956984, -0.0135688915, -0.0051801558, -0.0074956984, -0.0217094040, 0.0000000000, 0.0054055504, 0.3018846018, 0.0000000000, 0.1425437329, + 0.0000000000, 0.0457796085, 0.0000000000, -0.0169587146, -0.0293183415, 0.0207791703, 0.0169587146, -0.0293183415, -0.0207791703, 0.0000000000, -0.0171892298, 0.0000000000, 0.0000000000, 0.0300463044, 0.0000000000, + -0.1159406757, 0.0000000000, -0.0584527425, -0.0105987534, 0.0106287049, 0.0058336653, -0.0105987534, -0.0106287049, 0.0058336653, -0.0054055504, 0.0000000000, 0.0016653967, 0.1425437329, 0.0000000000, 0.0451200152, ]).reshape((15, 15)) _hess_scf_ch2i_svp_df_uhf = np.array([ # psi4 findif-5 of analytic grads - -0.0036380126, 0.0000000000, 0.0000000000, -0.0010458435, 0.0000000000, 0.0000000000, 0.0023419281, 0.0000000000, 0.0000000000, 0.0023419281, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6858783799, 0.0000000000, 0.0000000000, -0.0278601461, 0.0000000000, 0.0000000000, -0.3290091169, 0.1466582667, 0.0000000000, -0.3290091169, -0.1466582667, - 0.0000000000, 0.0000000000, 0.3764130802, 0.0000000000, 0.0000000000, -0.1335420881, 0.0000000000, 0.1386444939, -0.1214354960, 0.0000000000, -0.1386444939, -0.1214354960, - -0.0010458435, 0.0000000000, 0.0000000000, 0.0019547450, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, - 0.0000000000, -0.0278601461, 0.0000000000, 0.0000000000, 0.0159637176, 0.0000000000, 0.0000000000, 0.0059482142, 0.0120210949, 0.0000000000, 0.0059482142, -0.0120210949, - 0.0000000000, 0.0000000000, -0.1335420881, 0.0000000000, 0.0000000000, 0.1634258363, 0.0000000000, -0.0078604242, -0.0149418741, 0.0000000000, 0.0078604242, -0.0149418741, - 0.0023419281, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, -0.0007237737, 0.0000000000, 0.0000000000, -0.0011637036, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3290091169, 0.1386444939, 0.0000000000, 0.0059482142, -0.0078604242, 0.0000000000, 0.3307430374, -0.1447317157, 0.0000000000, -0.0076821347, 0.0139476460, - 0.0000000000, 0.1466582667, -0.1214354960, 0.0000000000, 0.0120210949, -0.0149418741, 0.0000000000, -0.1447317157, 0.1238308419, 0.0000000000, -0.0139476460, 0.0125465282, - 0.0023419281, 0.0000000000, 0.0000000000, -0.0004544508, 0.0000000000, 0.0000000000, -0.0011637036, 0.0000000000, 0.0000000000, -0.0007237737, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3290091169, -0.1386444939, 0.0000000000, 0.0059482142, 0.0078604242, 0.0000000000, -0.0076821347, -0.0139476460, 0.0000000000, 0.3307430374, 0.1447317157, - 0.0000000000, -0.1466582667, -0.1214354960, 0.0000000000, -0.0120210949, -0.0149418741, 0.0000000000, 0.0139476460, 0.0125465282, 0.0000000000, 0.1447317157, 0.1238308419, + -0.0036371343, 0.0000000000, 0.0000000000, -0.0010463688, 0.0000000000, 0.0000000000, 0.0023417515, 0.0000000000, 0.0000000000, 0.0023417515, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6858783859, 0.0000000000, 0.0000000000, -0.0278601371, 0.0000000000, 0.0000000000, -0.3290091244, 0.1466582699, 0.0000000000, -0.3290091244, -0.1466582699, + 0.0000000000, 0.0000000000, 0.3764054802, 0.0000000000, 0.0000000000, -0.1335384975, 0.0000000000, 0.1386379833, -0.1214334913, 0.0000000000, -0.1386379833, -0.1214334913, + -0.0010463688, 0.0000000000, 0.0000000000, 0.0019544164, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0278601371, 0.0000000000, 0.0000000000, 0.0159637228, 0.0000000000, 0.0000000000, 0.0059482072, 0.0120211016, 0.0000000000, 0.0059482072, -0.0120211016, + 0.0000000000, 0.0000000000, -0.1335384975, 0.0000000000, 0.0000000000, 0.1634277533, 0.0000000000, -0.0078521735, -0.0149446279, 0.0000000000, 0.0078521735, -0.0149446279, + 0.0023417515, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, -0.0007238975, 0.0000000000, 0.0000000000, -0.0011638303, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290091244, 0.1386379833, 0.0000000000, 0.0059482072, -0.0078521735, 0.0000000000, 0.3307448302, -0.1447325907, 0.0000000000, -0.0076839129, 0.0139467809, + 0.0000000000, 0.1466582699, -0.1214334913, 0.0000000000, 0.0120211016, -0.0149446279, 0.0000000000, -0.1447325907, 0.1238312122, 0.0000000000, -0.0139467809, 0.0125469070, + 0.0023417515, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, -0.0011638303, 0.0000000000, 0.0000000000, -0.0007238975, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290091244, -0.1386379833, 0.0000000000, 0.0059482072, 0.0078521735, 0.0000000000, -0.0076839129, -0.0139467809, 0.0000000000, 0.3307448302, 0.1447325907, + 0.0000000000, -0.1466582699, -0.1214334913, 0.0000000000, -0.0120211016, -0.0149446279, 0.0000000000, 0.0139467809, 0.0125469070, 0.0000000000, 0.1447325907, 0.1238312122, ]).reshape((12, 12)) _hess_scf_ch2i_svp_df_rohf = np.array([ # psi4 findif-5 of analytic grads - -0.0172579397, 0.0000000000, 0.0000000000, 0.0015105076, 0.0000000000, 0.0000000000, 0.0078737161, 0.0000000000, 0.0000000000, 0.0078737161, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6895834207, 0.0000000000, 0.0000000000, -0.0284672334, 0.0000000000, 0.0000000000, -0.3305580936, 0.1469358265, 0.0000000000, -0.3305580936, -0.1469358265, - 0.0000000000, 0.0000000000, 0.3834877759, 0.0000000000, 0.0000000000, -0.1399235276, 0.0000000000, 0.1388520251, -0.1217821241, 0.0000000000, -0.1388520251, -0.1217821241, - 0.0015105076, 0.0000000000, 0.0000000000, 0.0017818906, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, - 0.0000000000, -0.0284672334, 0.0000000000, 0.0000000000, 0.0165280435, 0.0000000000, 0.0000000000, 0.0059695949, 0.0121901689, 0.0000000000, 0.0059695949, -0.0121901689, - 0.0000000000, 0.0000000000, -0.1399235276, 0.0000000000, 0.0000000000, 0.1711248482, 0.0000000000, -0.0080604966, -0.0156006603, 0.0000000000, 0.0080604966, -0.0156006603, - 0.0078737161, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, -0.0026297942, 0.0000000000, 0.0000000000, -0.0035977228, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3305580936, 0.1388520251, 0.0000000000, 0.0059695949, -0.0080604966, 0.0000000000, 0.3323640743, -0.1449587619, 0.0000000000, -0.0077755757, 0.0141672335, - 0.0000000000, 0.1469358265, -0.1217821241, 0.0000000000, 0.0121901689, -0.0156006603, 0.0000000000, -0.1449587619, 0.1249025810, 0.0000000000, -0.0141672335, 0.0124802034, - 0.0078737161, 0.0000000000, 0.0000000000, -0.0016461991, 0.0000000000, 0.0000000000, -0.0035977228, 0.0000000000, 0.0000000000, -0.0026297942, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3305580936, -0.1388520251, 0.0000000000, 0.0059695949, 0.0080604966, 0.0000000000, -0.0077755757, -0.0141672335, 0.0000000000, 0.3323640743, 0.1449587619, - 0.0000000000, -0.1469358265, -0.1217821241, 0.0000000000, -0.0121901689, -0.0156006603, 0.0000000000, 0.0141672335, 0.0124802034, 0.0000000000, 0.1449587619, 0.1249025810, + -0.0172579896, 0.0000000000, 0.0000000000, 0.0015113273, 0.0000000000, 0.0000000000, 0.0078733312, 0.0000000000, 0.0000000000, 0.0078733312, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6895830020, 0.0000000000, 0.0000000000, -0.0284667966, 0.0000000000, 0.0000000000, -0.3305581027, 0.1469358592, 0.0000000000, -0.3305581027, -0.1469358592, + 0.0000000000, 0.0000000000, 0.3834857996, 0.0000000000, 0.0000000000, -0.1399222732, 0.0000000000, 0.1388507127, -0.1217817632, 0.0000000000, -0.1388507127, -0.1217817632, + 0.0015113273, 0.0000000000, 0.0000000000, 0.0017806453, 0.0000000000, 0.0000000000, -0.0016459863, 0.0000000000, 0.0000000000, -0.0016459863, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0284667966, 0.0000000000, 0.0000000000, 0.0165276258, 0.0000000000, 0.0000000000, 0.0059695854, 0.0121901172, 0.0000000000, 0.0059695854, -0.0121901172, + 0.0000000000, 0.0000000000, -0.1399222732, 0.0000000000, 0.0000000000, 0.1711241836, 0.0000000000, -0.0080591274, -0.0156009552, 0.0000000000, 0.0080591274, -0.0156009552, + 0.0078733312, 0.0000000000, 0.0000000000, -0.0016459863, 0.0000000000, 0.0000000000, -0.0026297109, 0.0000000000, 0.0000000000, -0.0035976341, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305581027, 0.1388507127, 0.0000000000, 0.0059695854, -0.0080591274, 0.0000000000, 0.3323653597, -0.1449587808, 0.0000000000, -0.0077768424, 0.0141671956, + 0.0000000000, 0.1469358592, -0.1217817632, 0.0000000000, 0.0121901172, -0.0156009552, 0.0000000000, -0.1449587808, 0.1249025600, 0.0000000000, -0.0141671956, 0.0124801584, + 0.0078733312, 0.0000000000, 0.0000000000, -0.0016459863, 0.0000000000, 0.0000000000, -0.0035976341, 0.0000000000, 0.0000000000, -0.0026297109, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3305581027, -0.1388507127, 0.0000000000, 0.0059695854, 0.0080591274, 0.0000000000, -0.0077768424, -0.0141671956, 0.0000000000, 0.3323653597, 0.1449587808, + 0.0000000000, -0.1469358592, -0.1217817632, 0.0000000000, -0.0121901172, -0.0156009552, 0.0000000000, 0.0141671956, 0.0124801584, 0.0000000000, 0.1449587808, 0.1249025600, ]).reshape((12, 12)) @@ -6167,35 +6170,35 @@ "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, - "MP2 CORRELATION ENERGY": -0.442725539132, # occ + "MP2 CORRELATION ENERGY": -0.442725543428, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ - "MP2 SAME-SPIN CORRELATION ENERGY": -0.127801604906, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0331433659, 0.0, 0.0680134391, -0.0393023446, 0.0000000000, -0.0680134391, -0.0393023446, 0.0384739178, 0.0000000000, 0.0227306617, -0.0384739178, 0.0, 0.0227306617]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) + "MP2 SAME-SPIN CORRELATION ENERGY": -0.127801605083, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0331433555, 0.0, 0.0680134371, -0.0393023417, 0.0000000000, -0.0680134371, -0.0393023417, 0.0384739332, 0.0000000000, 0.0227306640, -0.0384739332, 0.0, 0.0227306640]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads [ - 0.4548055009, 0.0000000000, 0.0000000000, 0.0366477406, 0.0000000000, 0.0000000000, 0.0366477406, 0.0000000000, 0.0000000000, -0.2640504910, 0.0000000000, 0.1359447779, -0.2640504910, 0.0000000000, -0.1359447779, - 0.0000000000, 0.0641197568, 0.0000000000, 0.0000000000, -0.0807656545, 0.0429593470, 0.0000000000, -0.0807656545, -0.0429593470, 0.0000000000, 0.0487057761, 0.0000000000, 0.0000000000, 0.0487057761, 0.0000000000, - 0.0000000000, 0.0000000000, 0.1846734284, 0.0000000000, 0.0641228321, -0.0498035620, 0.0000000000, -0.0641228321, -0.0498035620, 0.1366842045, 0.0000000000, -0.0425331522, -0.1366842045, 0.0000000000, -0.0425331522, - 0.0366477406, 0.0000000000, 0.0000000000, -0.0097409986, 0.0000000000, 0.0000000000, -0.0039926892, 0.0000000000, 0.0000000000, -0.0114570264, 0.0141624631, 0.0052253193, -0.0114570264, -0.0141624631, -0.0052253193, - 0.0000000000, -0.0807656545, 0.0641228321, 0.0000000000, 0.1609790115, -0.0803588696, 0.0000000000, -0.0146870872, 0.0078683072, -0.0026976840, -0.0327631349, 0.0041838652, 0.0026976840, -0.0327631349, 0.0041838652, - 0.0000000000, 0.0429593470, -0.0498035620, 0.0000000000, -0.0803588696, 0.0320098471, 0.0000000000, -0.0078683072, 0.0079720246, 0.0029676555, 0.0226339149, 0.0049108451, -0.0029676555, 0.0226339149, 0.0049108451, - 0.0366477406, 0.0000000000, 0.0000000000, -0.0039926892, 0.0000000000, 0.0000000000, -0.0097409986, 0.0000000000, 0.0000000000, -0.0114570264, -0.0141624631, 0.0052253193, -0.0114570264, 0.0141624631, -0.0052253193, - 0.0000000000, -0.0807656545, -0.0641228321, 0.0000000000, -0.0146870872, -0.0078683072, 0.0000000000, 0.1609790115, 0.0803588696, 0.0026976840, -0.0327631349, -0.0041838652, -0.0026976840, -0.0327631349, -0.0041838652, - 0.0000000000, -0.0429593470, -0.0498035620, 0.0000000000, 0.0078683072, 0.0079720246, 0.0000000000, 0.0803588696, 0.0320098471, 0.0029676555, -0.0226339149, 0.0049108451, -0.0029676555, -0.0226339149, 0.0049108451, - -0.2640504910, 0.0000000000, 0.1366842045, -0.0114570264, -0.0026976840, 0.0029676555, -0.0114570264, 0.0026976840, 0.0029676555, 0.3086528218, 0.0000000000, -0.1445074660, -0.0216882780, 0.0000000000, 0.0018879505, - 0.0000000000, 0.0487057761, 0.0000000000, 0.0141624631, -0.0327631349, 0.0226339149, -0.0141624631, -0.0327631349, -0.0226339149, 0.0000000000, 0.0249833745, 0.0000000000, 0.0000000000, -0.0081628808, 0.0000000000, - 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"CCSD CORRELATION ENERGY": -0.462312557675, # ccenergy + "CCSD CORRELATION ENERGY": -0.462312568515, # ccenergy "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.117320976574, # ccenergy - "(T) CORRECTION ENERGY": -0.017688804627, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0334198146, 0.0, 0.0725035669, -0.0396998193, 0.0000000000, -0.0725035669, -0.0396998193, 0.0352369273, 0.0000000000, 0.0229899120, -0.0352369273, 0.0, 0.0229899120]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0379371084, 0.0, 0.0764885911, -0.0422440478, 0.0000000000, -0.0764885911, -0.0422440478, 0.0360641217, 0.0000000000, 0.0232754936, -0.0360641217, 0.0, 0.0232754936]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 3e-08 + "CCSD SAME-SPIN CORRELATION ENERGY": -0.117320977897, # ccenergy + "(T) CORRECTION ENERGY": -0.017688808024, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0, 0.0334198032, 0.0, 0.0725035663, -0.0396998155, 0.0000000000, -0.0725035663, -0.0396998155, 0.0352369421, 0.0000000000, 0.0229899139, -0.0352369421, 0.0, 0.0229899139]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 4e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0, 0.0379370954, 0.0, 0.0764885892, -0.0422440459, 0.0000000000, -0.0764885892, -0.0422440459, 0.0360641357, 0.0000000000, 0.0232754982, -0.0360641357, 0.0, 0.0232754982]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 3e-08 }, }, { @@ -6212,32 +6215,32 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, - "MP2 CORRELATION ENERGY": -0.253473391540, # occ + "MP2 CORRELATION ENERGY": -0.253473389029, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ - "MP2 SAME-SPIN CORRELATION ENERGY": -0.067268418112, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0209690828, 0.0000000000, 0.0000000000, 0.0165806926, 0.0000000000, -0.0038751448, 0.0021941951, 0.0, 0.0038751448, 0.0021941951]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067268417236, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0209690753, 0.0000000000, 0.0000000000, 0.0165806833, 0.0000000000, -0.0038751438, 0.0021941960, 0.0, 0.0038751438, 0.0021941960]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads [ - -0.0084128904, 0.0000000000, 0.0000000000, -0.0026199706, 0.0000000000, 0.0000000000, 0.0055164305, 0.0000000000, 0.0000000000, 0.0055164305, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6872973627, 0.0000000000, 0.0000000000, -0.0284113431, 0.0000000000, 0.0000000000, -0.3294430098, 0.1497021918, 0.0000000000, -0.3294430098, -0.1497021918, - 0.0000000000, 0.0000000000, 0.3728595960, 0.0000000000, 0.0000000000, -0.1372245156, 0.0000000000, 0.1414476820, -0.1178175402, 0.0000000000, -0.1414476820, -0.1178175402, - -0.0026199706, 0.0000000000, 0.0000000000, 0.0038749805, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, - 0.0000000000, -0.0284113431, 0.0000000000, 0.0000000000, 0.0172340662, 0.0000000000, 0.0000000000, 0.0055886385, 0.0114044675, 0.0000000000, 0.0055886385, -0.0114044675, - 0.0000000000, 0.0000000000, -0.1372245156, 0.0000000000, 0.0000000000, 0.1637917409, 0.0000000000, -0.0077732191, -0.0132836126, 0.0000000000, 0.0077732191, -0.0132836126, - 0.0055164305, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, -0.0035196903, 0.0000000000, 0.0000000000, -0.0013692352, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3294430098, 0.1414476820, 0.0000000000, 0.0055886385, -0.0077732191, 0.0000000000, 0.3305599214, -0.1473905611, 0.0000000000, -0.0067055500, 0.0137160982, - 0.0000000000, 0.1497021918, -0.1178175402, 0.0000000000, 0.0114044675, -0.0132836126, 0.0000000000, -0.1473905611, 0.1198638862, 0.0000000000, -0.0137160982, 0.0112372666, - 0.0055164305, 0.0000000000, 0.0000000000, -0.0006275050, 0.0000000000, 0.0000000000, -0.0013692352, 0.0000000000, 0.0000000000, -0.0035196903, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3294430098, -0.1414476820, 0.0000000000, 0.0055886385, 0.0077732191, 0.0000000000, -0.0067055500, -0.0137160982, 0.0000000000, 0.3305599214, 0.1473905611, - 0.0000000000, -0.1497021918, -0.1178175402, 0.0000000000, -0.0114044675, -0.0132836126, 0.0000000000, 0.0137160982, 0.0112372666, 0.0000000000, 0.1473905611, 0.1198638862, + -0.0084129669, 0.0000000000, 0.0000000000, -0.0026198991, 0.0000000000, 0.0000000000, 0.0055164330, 0.0000000000, 0.0000000000, 0.0055164330, 0.0000000000, 0.0000000000, + 0.0000000000, 0.6872973703, 0.0000000000, 0.0000000000, -0.0284113457, 0.0000000000, 0.0000000000, -0.3294430123, 0.1497021937, 0.0000000000, -0.3294430123, -0.1497021937, + 0.0000000000, 0.0000000000, 0.3728597075, 0.0000000000, 0.0000000000, -0.1372246263, 0.0000000000, 0.1414476801, -0.1178175406, 0.0000000000, -0.1414476801, -0.1178175406, + -0.0026198991, 0.0000000000, 0.0000000000, 0.0038749161, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, + 0.0000000000, -0.0284113457, 0.0000000000, 0.0000000000, 0.0172340673, 0.0000000000, 0.0000000000, 0.0055886392, 0.0114044676, 0.0000000000, 0.0055886392, -0.0114044676, + 0.0000000000, 0.0000000000, -0.1372246263, 0.0000000000, 0.0000000000, 0.1637918548, 0.0000000000, -0.0077732151, -0.0132836142, 0.0000000000, 0.0077732151, -0.0132836142, + 0.0055164330, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, -0.0035196896, 0.0000000000, 0.0000000000, -0.0013692350, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3294430123, 0.1414476801, 0.0000000000, 0.0055886392, -0.0077732151, 0.0000000000, 0.3305599233, -0.1473905631, 0.0000000000, -0.0067055502, 0.0137160981, + 0.0000000000, 0.1497021937, -0.1178175406, 0.0000000000, 0.0114044676, -0.0132836142, 0.0000000000, -0.1473905631, 0.1198638886, 0.0000000000, -0.0137160981, 0.0112372663, + 0.0055164330, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, -0.0013692350, 0.0000000000, 0.0000000000, -0.0035196896, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3294430123, -0.1414476801, 0.0000000000, 0.0055886392, 0.0077732151, 0.0000000000, -0.0067055502, -0.0137160981, 0.0000000000, 0.3305599233, 0.1473905631, + 0.0000000000, -0.1497021937, -0.1178175406, 0.0000000000, -0.0114044676, -0.0132836142, 0.0000000000, 0.0137160981, 0.0112372663, 0.0000000000, 0.1473905631, 0.1198638886, ] ).reshape((12, 12)), - "CCSD CORRELATION ENERGY": -0.278627986180, # ccenergy + "CCSD CORRELATION ENERGY": -0.278627985656, # ccenergy "CCSD SINGLES ENERGY": -0.000000000000, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.064494527210, # ccenergy - "(T) CORRECTION ENERGY": -0.007174393334, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180582059, 0.0000000000, 0.0000000000, 0.0114829111, 0.0000000000, -0.0050866570, 0.0032876474, 0.0, 0.0050866570, 0.0032876474]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 6e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178766509, 0.0000000000, 0.0000000000, 0.0106856881, 0.0000000000, -0.0058867647, 0.0035954814, 0.0, 0.0058867647, 0.0035954814]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-08 + "CCSD SAME-SPIN CORRELATION ENERGY": -0.064494527182, # ccenergy + "(T) CORRECTION ENERGY": -0.007174393436, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180581979, 0.0000000000, 0.0000000000, 0.0114829017, 0.0000000000, -0.0050866565, 0.0032876481, 0.0, 0.0050866565, 0.0032876481]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-09 + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178766437, 0.0000000000, 0.0000000000, 0.0106856795, 0.0000000000, -0.0058867643, 0.0035954821, 0.0, 0.0058867643, 0.0035954821]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 9e-09 }, }, { @@ -6254,10 +6257,10 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, - "CCSD CORRELATION ENERGY": -0.284022116365, # ccenergy - "CCSD SINGLES ENERGY": -0.003481636421, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926962, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180117711, 0.0000000000, 0.0000000000, 0.0114405530, 0.0000000000, -0.0050922186, 0.0032856091, 0.0, 0.0050922186, 0.0032856091]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD CORRELATION ENERGY": -0.284022116037, # ccenergy + "CCSD SINGLES ENERGY": -0.003481636507, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926883, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180117631, 0.0000000000, 0.0000000000, 0.0114405435, 0.0000000000, -0.0050922182, 0.0032856098, 0.0, 0.0050922182, 0.0032856098]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 1e-07 }, }, { @@ -6274,15 +6277,15 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, - "MP2 CORRELATION ENERGY": -0.259654454409, # occ - "MP2 SINGLES ENERGY": -0.002850406118, # occ - "MP2 SAME-SPIN CORRELATION ENERGY": -0.067512722058, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0200031403, 0.0000000000, 0.0000000000, 0.0155759734, 0.0000000000, -0.0039104628, 0.0022135834, 0.0000000000, 0.0039104628, 0.0022135834]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) - "CCSD CORRELATION ENERGY": -0.284022116382, # ccenergy - "CCSD SINGLES ENERGY": -0.003481636427, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926960, # ccenergy - "(T) CORRECTION ENERGY": -0.007281384098, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0180117370, 0.0000000000, 0.0000000000, 0.0114407476, 0.0000000000, -0.0050922154, 0.0032854947, 0.0000000000, 0.0050922154, 0.0032854947]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "MP2 CORRELATION ENERGY": -0.259654451976, # occ + "MP2 SINGLES ENERGY": -0.002850406144, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067512721136, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0200031807, 0.0000000000, 0.0000000000, 0.0155760108, 0.0000000000, -0.0039104618, 0.0022135849, 0.0000000000, 0.0039104618, 0.0022135849]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.284022116050, # ccenergy + "CCSD SINGLES ENERGY": -0.003481636512, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926880, # ccenergy + "(T) CORRECTION ENERGY": -0.007281384194, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0180117815, 0.0000000000, 0.0000000000, 0.0114407941, 0.0000000000, -0.0050922156, 0.0032854937, 0.0000000000, 0.0050922156, 0.0032854937]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) }, }, # <<< CONV-FC-CONV >>> @@ -9712,16 +9715,16 @@ "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, - "MP2 CORRELATION ENERGY": -0.409480250144, # occ + "MP2 CORRELATION ENERGY": -0.409480254438, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ - "MP2 SAME-SPIN CORRELATION ENERGY": -0.117552420885, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0345584947, 0.0000000000, 0.0687100665, -0.0396365969, 0.0000000000, -0.0687100665, -0.0396365969, 0.0393200030, 0.0000000000, 0.0223573495, -0.0393200030, 0.0000000000, 0.0223573495]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) - "CCSD CORRELATION ENERGY": -0.431086391352, # ccenergy + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117552421071, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0345584607, 0.0000000000, 0.0687100412, -0.0396365779, 0.0000000000, -0.0687100412, -0.0396365779, 0.0393200205, 0.0000000000, 0.0223573475, -0.0393200205, 0.0000000000, 0.0223573475]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.431086402927, # ccenergy "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.107852617341, # ccenergy - "(T) CORRECTION ENERGY": -0.016878037520, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0347784325, 0.0000000000, 0.0732612227, -0.0400543768, 0.0000000000, -0.0732612227, -0.0400543768, 0.0360193947, 0.0000000000, 0.0226651606, -0.0360193947, 0.0000000000, 0.0226651606]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0392964949, 0.0000000000, 0.0772096970, -0.0425712250, 0.0000000000, -0.0772096970, -0.0425712250, 0.0368592099, 0.0000000000, 0.0229229776, -0.0368592099, 0.0000000000, 0.0229229776]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD SAME-SPIN CORRELATION ENERGY": -0.107852618918, # ccenergy + "(T) CORRECTION ENERGY": -0.016878041004, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0347783906, 0.0000000000, 0.0732611993, -0.0400543374, 0.0000000000, -0.0732611993, -0.0400543374, 0.0360193649, 0.0000000000, 0.0226651421, -0.0360193649, 0.0000000000, 0.0226651421]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0392964548, 0.0000000000, 0.0772096690, -0.0425712224, 0.0000000000, -0.0772096690, -0.0425712224, 0.0368592781, 0.0000000000, 0.0229229950, -0.0368592781, 0.0000000000, 0.0229229950]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) }, }, { @@ -9738,16 +9741,16 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, - "MP2 CORRELATION ENERGY": -0.235814342518, # occ + "MP2 CORRELATION ENERGY": -0.235814339865, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ - "MP2 SAME-SPIN CORRELATION ENERGY": -0.061871906701, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0213008118, 0.0000000000, 0.0000000000, 0.0161054405, 0.0000000000, -0.0046551143, 0.0025976856, 0.0000000000, 0.0046551143, 0.0025976856]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) - "CCSD CORRELATION ENERGY": -0.261934277203, # ccenergy - "CCSD SINGLES ENERGY": -0.000000000000, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.059472243926, # ccenergy - "(T) CORRECTION ENERGY": -0.006779498845, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183782221, 0.0000000000, 0.0000000000, 0.0110046585, 0.0000000000, -0.0058590517, 0.0036867818, 0.0000000000, 0.0058590517, 0.0036867818]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0182159996, 0.0000000000, 0.0000000000, 0.0102211055, 0.0000000000, -0.0066621346, 0.0039974470, 0.0000000000, 0.0066621346, 0.0039974470]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061871905780, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0213008526, 0.0000000000, 0.0000000000, 0.0161054782, 0.0000000000, -0.0046551131, 0.0025976872, 0.0000000000, 0.0046551131, 0.0025976872]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.261934276553, # ccenergy + "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.059472243857, # ccenergy + "(T) CORRECTION ENERGY": -0.006779498938, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183782644, 0.0000000000, 0.0000000000, 0.0110046993, 0.0000000000, -0.0058590512, 0.0036867825, 0.0000000000, 0.0058590512, 0.0036867825]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0182160444, 0.0000000000, 0.0000000000, 0.0102211479, 0.0000000000, -0.0066621361, 0.0039974483, 0.0000000000, 0.0066621361, 0.0039974483]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) }, }, { @@ -9764,10 +9767,10 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, - "CCSD CORRELATION ENERGY": -0.267302027391, # ccenergy - "CCSD SINGLES ENERGY": -0.003459432409, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657080384, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183371521, 0.0000000000, 0.0000000000, 0.0109673335, 0.0000000000, -0.0058651887, 0.0036849093, 0.0000000000, 0.0058651887, 0.0036849093]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.267302026940, # ccenergy + "CCSD SINGLES ENERGY": -0.003459432496, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657080265, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183371975, 0.0000000000, 0.0000000000, 0.0109673774, 0.0000000000, -0.0058651824, 0.0036849100, 0.0000000000, 0.0058651824, 0.0036849100]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) }, }, { @@ -9784,15 +9787,15 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, - "MP2 CORRELATION ENERGY": -0.241949482614, # occ - "MP2 SINGLES ENERGY": -0.002823420513, # occ - "MP2 SAME-SPIN CORRELATION ENERGY": -0.062106508071, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203421443, 0.0000000000, 0.0000000000, 0.0151146413, 0.0000000000, -0.0046871670, 0.0026137515, 0.0000000000, 0.0046871670, 0.0026137515]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) - "CCSD CORRELATION ENERGY": -0.267306083332, # ccenergy - "CCSD SINGLES ENERGY": -0.003459120698, # ccenergy - "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657834506, # ccenergy - "(T) CORRECTION ENERGY": -0.006887246608, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183361883, 0.0000000000, 0.0000000000, 0.0109662330, 0.0000000000, -0.0058653254, 0.0036849777, 0.0000000000, 0.0058653254, 0.0036849777]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "MP2 CORRELATION ENERGY": -0.241949480040, # occ + "MP2 SINGLES ENERGY": -0.002823420539, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062106507105, # occ + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203421837, 0.0000000000, 0.0000000000, 0.0151146784, 0.0000000000, -0.0046871661, 0.0026137526, 0.0000000000, 0.0046871661, 0.0026137526]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "CCSD CORRELATION ENERGY": -0.267306082874, # ccenergy + "CCSD SINGLES ENERGY": -0.003459120782, # ccenergy + "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657834386, # ccenergy + "(T) CORRECTION ENERGY": -0.006887246693, # ccenergy + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183362320, 0.0000000000, 0.0000000000, 0.0109662777, 0.0000000000, -0.0058653170, 0.0036849771, 0.0000000000, 0.0058653170, 0.0036849771]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) }, }, # <<< CONV-AE-CD >>> @@ -10568,12 +10571,12 @@ "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, - "MP2 CORRELATION ENERGY": -0.442771934288, # dfmp2 + "MP2 CORRELATION ENERGY": -0.442771938122, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.128004499448, # dfmp2 - "CCSD CORRELATION ENERGY": -0.462769949561, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.128004499505, # dfmp2 + "CCSD CORRELATION ENERGY": -0.462769960926, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "(T) CORRECTION ENERGY": -0.017713219967, # dfocc + "(T) CORRECTION ENERGY": -0.017713223458, # dfocc }, }, { @@ -10590,12 +10593,12 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, - "MP2 CORRELATION ENERGY": -0.253421625498, # dfmp2 + "MP2 CORRELATION ENERGY": -0.253421622984, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.067323857908, # dfmp2 - "CCSD CORRELATION ENERGY": -0.278820404177, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067323857045, # dfmp2 + "CCSD CORRELATION ENERGY": -0.278820403664, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "(T) CORRECTION ENERGY": -0.007185827387, # dfocc + "(T) CORRECTION ENERGY": -0.007185827492, # dfocc }, }, { @@ -10628,9 +10631,9 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, - "MP2 CORRELATION ENERGY": -0.259598748110, # dfmp2 - "MP2 SINGLES ENERGY": -0.002850406118, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.067568378147, # dfmp2 + "MP2 CORRELATION ENERGY": -0.259598745674, # dfmp2 + "MP2 SINGLES ENERGY": -0.002850406144, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067568377238, # dfmp2 }, }, # <<< CONV-FC-DF >>> @@ -10910,12 +10913,12 @@ "HF TOTAL ENERGY": _scf_ch2i2_svp_pk_rhf, "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_pk_rhf, "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_pk_rhf, - "MP2 CORRELATION ENERGY": -0.409525941007, # dfmp2 + "MP2 CORRELATION ENERGY": -0.409525944904, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.117750347106, # dfmp2 - "CCSD CORRELATION ENERGY": -0.431543169303, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117750347201, # dfmp2 + "CCSD CORRELATION ENERGY": -0.431543180665, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "(T) CORRECTION ENERGY": -0.016901219648, # dfocc + "(T) CORRECTION ENERGY": -0.016901223102, # dfocc }, }, { @@ -10932,12 +10935,12 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_uhf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_uhf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_uhf, - "MP2 CORRELATION ENERGY": -0.235762583269, # dfmp2 + "MP2 CORRELATION ENERGY": -0.235762580612, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.061924754411, # dfmp2 - "CCSD CORRELATION ENERGY": -0.262126616496, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061924753503, # dfmp2 + "CCSD CORRELATION ENERGY": -0.262126615857, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "(T) CORRECTION ENERGY": -0.006790241953, # dfocc + "(T) CORRECTION ENERGY": -0.006790242048, # dfocc }, }, { @@ -10970,9 +10973,9 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_pk_rohf, - "MP2 CORRELATION ENERGY": -0.241893784205, # dfmp2 - "MP2 SINGLES ENERGY": -0.002823420513, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.062159571244, # dfmp2 + "MP2 CORRELATION ENERGY": -0.241893781626, # dfmp2 + "MP2 SINGLES ENERGY": -0.002823420539, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062159570290, # dfmp2 }, }, # <<< CD-AE-CD >>> @@ -15360,16 +15363,16 @@ "HF TOTAL ENERGY": _scf_ch2i2_svp_df_rhf, "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_df_rhf, "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_df_rhf, - "MP2 CORRELATION ENERGY": -0.442746578002, # dfmp2 + "MP2 CORRELATION ENERGY": -0.442746582805, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.127998046221, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0331568159, 0.0, 0.0679989258, -0.0392941714, 0.0000000000, -0.0679989258, -0.0392941714, 0.0384866524, 0.0000000000, 0.0227157635, -0.0384866524, 0.0, 0.0227157635]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) - "CCSD CORRELATION ENERGY": -0.462741632635, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.127998046654, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0331568044, 0.0, 0.0679989226, -0.0392941621, 0.0000000000, -0.0679989226, -0.0392941621, 0.0384866721, 0.0000000000, 0.0227157599, -0.0384866721, 0.0, 0.0227157599]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.462741644270, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "CCSD SAME-SPIN CORRELATION ENERGY": -0.117257353993, # fnocc - "(T) CORRECTION ENERGY": -0.017710238028, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0334449118, 0.0, 0.0724894520, -0.0396854975, 0.0, -0.0724894520, -0.0396854975, 0.0352421738, 0.0, 0.0229630416, -0.0352421737, 0.0, 0.0229630416]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 - "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000004, 0.0379626007, 0.0, 0.0764684280, -0.0422267712, 0.0, -0.0764684276, -0.0422267711, 0.0360699605, -0.0000000004, 0.0232454708, -0.0360699605, -0.0000000004, 0.0232454708]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 2e-07 + "CCSD SAME-SPIN CORRELATION ENERGY": -0.117257355517, # fnocc + "(T) CORRECTION ENERGY": -0.017710241567, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0334449019, 0.0, 0.0724894514, -0.0396854943, 0.0, -0.0724894514, -0.0396854943, 0.0352421891, 0.0, 0.0229630434, -0.0352421891, 0.0, 0.0229630434]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000011, 0.0379625885, 0.0, 0.0764684285, -0.0422267678, 0.0, -0.0764684272, -0.0422267677, 0.0360699754, -0.0000000012, 0.0232454735, -0.0360699754, -0.0000000012, 0.0232454735]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 }, }, { @@ -15386,15 +15389,15 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_df_uhf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_uhf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_uhf, - "MP2 CORRELATION ENERGY": -0.253402503516, # dfmp2 + "MP2 CORRELATION ENERGY": -0.253402501001, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.067318923072, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0209589329, 0.0, 0.0, 0.0165870422, 0.0000000000, -0.0038676424, 0.0021859453, 0.0000000000, 0.0038676424, 0.0021859453]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) - "CCSD CORRELATION ENERGY": -0.278797521366, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067318922210, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0209589254, 0.0, 0.0, 0.0165870329, 0.0000000000, -0.0038676414, 0.0021859462, 0.0000000000, 0.0038676414, 0.0021859462]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.278797520853, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "(T) CORRECTION ENERGY": -0.007184396751, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0, -0.0180411266, 0.0, 0.0, 0.0114862897, 0.0000000000, -0.0050702056, 0.0032774185, 0.0000000000, 0.0050702056, 0.0032774185]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 6e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178622051, 0.0, 0.0, 0.0106914101, 0.0000000000, -0.0058707559, 0.0035853975, 0.0, 0.0058707559, 0.0035853975]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 + "(T) CORRECTION ENERGY": -0.007184396855, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0, -0.0180411186, 0.0, 0.0, 0.0114862803, 0.0000000000, -0.0050702051, 0.0032774192, 0.0000000000, 0.0050702051, 0.0032774192]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178622017, 0.0, 0.0, 0.0106914068, 0.0000000000, -0.0058707562, 0.0035853975, 0.0, 0.0058707562, 0.0035853975]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 }, }, { @@ -15427,10 +15430,10 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_df_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_rohf, - "MP2 CORRELATION ENERGY": -0.259579712466, # dfmp2 - "MP2 SINGLES ENERGY": -0.002850420394, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.067563620587, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0199922809, 0.0000000000, 0.0000000000, 0.0155828493, 0.0000000000, -0.0039022059, 0.0022047158, 0.0000000000, 0.0039022059, 0.0022047158]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) + "MP2 CORRELATION ENERGY": -0.259579710030, # dfmp2 + "MP2 SINGLES ENERGY": -0.002850420420, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067563619677, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0199923206, 0.0000000000, 0.0000000000, 0.0155828875, 0.0000000000, -0.0039022051, 0.0022047165, 0.0000000000, 0.0039022051, 0.0022047165]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) }, }, # <<< DF-FC-DF >>> @@ -16953,16 +16956,16 @@ "HF TOTAL ENERGY": _scf_ch2i2_svp_df_rhf, "HF TOTAL GRADIENT": _grad_scf_ch2i2_svp_df_rhf, "HF TOTAL HESSIAN": _hess_scf_ch2i2_svp_df_rhf, - "MP2 CORRELATION ENERGY": -0.409500852716, # dfmp2 + "MP2 CORRELATION ENERGY": -0.409500857280, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.117743996931, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0345719903, 0.0, 0.0686956947, -0.0396284707, 0.0000000000, -0.0686956947, -0.0396284707, 0.0393327324, 0.0000000000, 0.0223424756, -0.0393327324, 0.0, 0.0223424756]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) - "CCSD CORRELATION ENERGY": -0.431515003847, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117743997261, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0345719571, 0.0, 0.0686957002, -0.0396284717, 0.0000000000, -0.0686957002, -0.0396284717, 0.0393327363, 0.0000000000, 0.0223424932, -0.0393327363, 0.0, 0.0223424932]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.431515014583, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "CCSD SAME-SPIN CORRELATION ENERGY": -0.107784070172, # fnocc - "(T) CORRECTION ENERGY": -0.016898281959, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0348034024, 0.0, 0.0732471226, -0.0400401327, 0.0, -0.0732471226, -0.0400401327, 0.0360246653, 0.0, 0.0226384315, -0.0360246653, 0.0, 0.0226384315]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 - "CCSD(T) TOTAL GRADIENT": np.array([0.0, -0.0000000001, 0.0393218967, 0.0, 0.0771895929, -0.0425540502, 0.0, -0.0771895930, -0.0425540502, 0.0368650601, 0.0000000002, 0.0228931018, -0.0368650601, 0.0000000002, 0.0228931018]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD SAME-SPIN CORRELATION ENERGY": -0.107784071760, # fnocc + "(T) CORRECTION ENERGY": -0.016898285312, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0348033925, 0.0, 0.0732471220, -0.0400401293, 0.0, -0.0732471220, -0.0400401293, 0.0360246806, 0.0, 0.0226384331, -0.0360246806, 0.0, 0.0226384331]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000014, 0.0393218844, 0.0, 0.0771895938, -0.0425540465, 0.0, -0.0771895921, -0.0425540464, 0.0368650749, -0.0000000015, 0.0228931043, -0.0368650749, -0.0000000015, 0.0228931043]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 }, }, { @@ -16979,15 +16982,15 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_df_uhf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_uhf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_uhf, - "MP2 CORRELATION ENERGY": -0.235743634938, # dfmp2 + "MP2 CORRELATION ENERGY": -0.235743632281, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.061919883066, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0212904730, 0.0, 0.0, 0.0161116921, 0.0000000000, -0.0046476304, 0.0025893905, 0.0000000000, 0.0046476304, 0.0025893905]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) - "CCSD CORRELATION ENERGY": -0.262103832360, # dfocc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061919882158, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0212904653, 0.0, 0.0, 0.0161116826, 0.0000000000, -0.0046476294, 0.0025893914, 0.0000000000, 0.0046476294, 0.0025893914]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) + "CCSD CORRELATION ENERGY": -0.262103831722, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc - "(T) CORRECTION ENERGY": -0.006788828999, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0183608514, 0.0, 0.0, 0.0110079833, 0.0000000000, -0.0058426116, 0.0036764340, 0.0000000000, 0.0058426116, 0.0036764340]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0182012970, 0.0, 0.0000000000, 0.0102268201, 0.0000000000, -0.0066461408, 0.0039872385, 0.0, 0.0066461408, 0.0039872385]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 + "(T) CORRECTION ENERGY": -0.006788829094, # dfocc + "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0183608432, 0.0, 0.0, 0.0110079738, 0.0000000000, -0.0058426111, 0.0036764347, 0.0000000000, 0.0058426111, 0.0036764347]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 2e-08 + "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0182012870, 0.0, 0.0, 0.0102268066, 0.0000000000, -0.0066461400, 0.0039872402, 0.0, 0.0066461400, 0.0039872402]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 7e-08 }, }, { @@ -17020,10 +17023,10 @@ "HF TOTAL ENERGY": _scf_ch2i_svp_df_rohf, "HF TOTAL GRADIENT": _grad_scf_ch2i_svp_df_rohf, "HF TOTAL HESSIAN": _hess_scf_ch2i_svp_df_rohf, - "MP2 CORRELATION ENERGY": -0.241874915814, # dfmp2 - "MP2 SINGLES ENERGY": -0.002823432831, # dfmp2 - "MP2 SAME-SPIN CORRELATION ENERGY": -0.062154875278, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203310558, 0.0000000000, 0.0000000000, 0.0151213865, 0.0000000000, -0.0046789292, 0.0026048347, 0.0000000000, 0.0046789292, 0.0026048347]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) + "MP2 CORRELATION ENERGY": -0.241874913237, # dfmp2 + "MP2 SINGLES ENERGY": -0.002823432858, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062154874325, # dfmp2 + "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203310951, 0.0000000000, 0.0000000000, 0.0151214237, 0.0000000000, -0.0046789283, 0.0026048357, 0.0000000000, 0.0046789283, 0.0026048357]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) }, }, # <<< lopsided SCF/CORL algorithms >>> From 28633434b0ed17d62740733ed96960406ea8fc31 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Thu, 8 Oct 2026 13:53:57 -0400 Subject: [PATCH 3/4] stdsuite refs: ECP DF-HF hessians (rhf ch2i2, uhf ch2i) from analytic Previous refs were findif-5 of DF analytic gradients at disp_size 0.005, which carry up to ~5e-5 noise for iodine (ill-conditioned jkfit metric plus tiny mass-weighted steps on I). Analytic DF hessians, newly reachable with a libint2 having 3eri2/2eri2 AM >= 5, agree with findif at disp_size 0.04 to 5e-6 (rhf) and 3e-7 (uhf). ROHF stays findif. Co-Authored-By: Claude Opus 5.5 --- qcengine/programs/tests/standard_suite_ref.py | 58 +++++++++---------- 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index 80a9648bf..792f576ac 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -538,36 +538,36 @@ 0.0000000000, -0.1469512964, -0.1217977949, 0.0000000000, -0.0121875763, -0.0156027165, 0.0000000000, 0.0141583240, 0.0124880359, 0.0000000000, 0.1449805487, 0.1249124755, ]).reshape((12, 12)) -_hess_scf_ch2i2_svp_df_rhf = np.array([ # psi4 findif-5 of analytic grads - 0.4180414833, 0.0000000000, 0.0000000000, 0.0440166733, 0.0000000000, 0.0000000000, 0.0440166733, 0.0000000000, 0.0000000000, -0.2530374149, 0.0000000000, 0.1159406757, -0.2530374149, 0.0000000000, -0.1159406757, - 0.0000000000, 0.1122975458, 0.0000000000, 0.0000000000, -0.1019283814, 0.0566945942, 0.0000000000, -0.1019283814, -0.0566945942, 0.0000000000, 0.0457796085, 0.0000000000, 0.0000000000, 0.0457796085, 0.0000000000, - 0.0000000000, 0.0000000000, 0.2129636531, 0.0000000000, 0.0533921416, -0.0480290841, 0.0000000000, -0.0533921416, -0.0480290841, 0.1329578864, 0.0000000000, -0.0584527425, -0.1329578864, 0.0000000000, -0.0584527425, - 0.0440166733, 0.0000000000, 0.0000000000, -0.0095735395, 0.0000000000, 0.0000000000, -0.0073053509, 0.0000000000, 0.0000000000, -0.0135688915, 0.0169587146, 0.0105987534, -0.0135688915, -0.0169587146, -0.0105987534, - 0.0000000000, -0.1019283814, 0.0533921416, 0.0000000000, 0.1769471523, -0.0864512430, 0.0000000000, -0.0163820878, 0.0118016917, -0.0051801558, -0.0293183415, 0.0106287049, 0.0051801558, -0.0293183415, 0.0106287049, - 0.0000000000, 0.0566945942, -0.0480290841, 0.0000000000, -0.0864512430, 0.0345225817, 0.0000000000, -0.0118016917, 0.0018391718, 0.0074956984, 0.0207791703, 0.0058336653, -0.0074956984, 0.0207791703, 0.0058336653, - 0.0440166733, 0.0000000000, 0.0000000000, -0.0073053509, 0.0000000000, 0.0000000000, -0.0095735395, 0.0000000000, 0.0000000000, -0.0135688915, -0.0169587146, 0.0105987534, -0.0135688915, 0.0169587146, -0.0105987534, - 0.0000000000, -0.1019283814, -0.0533921416, 0.0000000000, -0.0163820878, -0.0118016917, 0.0000000000, 0.1769471523, 0.0864512430, 0.0051801558, -0.0293183415, -0.0106287049, -0.0051801558, -0.0293183415, -0.0106287049, - 0.0000000000, -0.0566945942, -0.0480290841, 0.0000000000, 0.0118016917, 0.0018391718, 0.0000000000, 0.0864512430, 0.0345225817, 0.0074956984, -0.0207791703, 0.0058336653, -0.0074956984, -0.0207791703, 0.0058336653, - -0.2530374149, 0.0000000000, 0.1329578864, -0.0135688915, -0.0051801558, 0.0074956984, -0.0135688915, 0.0051801558, 0.0074956984, 0.3018846018, 0.0000000000, -0.1425437329, -0.0217094040, 0.0000000000, -0.0054055504, - 0.0000000000, 0.0457796085, 0.0000000000, 0.0169587146, -0.0293183415, 0.0207791703, -0.0169587146, -0.0293183415, -0.0207791703, 0.0000000000, 0.0300463044, 0.0000000000, 0.0000000000, -0.0171892298, 0.0000000000, - 0.1159406757, 0.0000000000, -0.0584527425, 0.0105987534, 0.0106287049, 0.0058336653, 0.0105987534, -0.0106287049, 0.0058336653, -0.1425437329, 0.0000000000, 0.0451200152, 0.0054055504, 0.0000000000, 0.0016653967, - -0.2530374149, 0.0000000000, -0.1329578864, -0.0135688915, 0.0051801558, -0.0074956984, -0.0135688915, -0.0051801558, -0.0074956984, -0.0217094040, 0.0000000000, 0.0054055504, 0.3018846018, 0.0000000000, 0.1425437329, - 0.0000000000, 0.0457796085, 0.0000000000, -0.0169587146, -0.0293183415, 0.0207791703, 0.0169587146, -0.0293183415, -0.0207791703, 0.0000000000, -0.0171892298, 0.0000000000, 0.0000000000, 0.0300463044, 0.0000000000, - -0.1159406757, 0.0000000000, -0.0584527425, -0.0105987534, 0.0106287049, 0.0058336653, -0.0105987534, -0.0106287049, 0.0058336653, -0.0054055504, 0.0000000000, 0.0016653967, 0.1425437329, 0.0000000000, 0.0451200152, +_hess_scf_ch2i2_svp_df_rhf = np.array([ # psi4 analytic; == findif-5 of analytic grads at disp_size 0.04 (DF grads too noisy for 0.005) + 0.4180427587, 0.0, 0.0, 0.0440165594, 0.0000000001, 0.0, 0.0440165617, 0.0, 0.0, -0.2530379398, -0.0000000164, 0.1159407776, -0.2530379399, 0.0000000164, -0.1159407776, + 0.0, 0.1123129650, -0.0000000519, 0.0000000000, -0.1019329874, 0.0567105021, 0.0, -0.1019329962, -0.0567104962, 0.0000000039, 0.0457765109, 0.0000000231, -0.0000000040, 0.0457765105, 0.0000000231, + 0.0, -0.0000000519, 0.2129357800, -0.0000000001, 0.0533460857, -0.0480276122, -0.0000000001, -0.0533460728, -0.0480276150, 0.1329492146, 0.0000000182, -0.0584402721, -0.1329492128, 0.0000000182, -0.0584402718, + 0.0440165594, 0.0000000000, -0.0000000001, -0.0095735695, 0.0000000001, 0.0000000000, -0.0073053545, 0.0000000000, 0.0000000000, -0.0135688177, 0.0169588151, 0.0105987150, -0.0135688177, -0.0169588151, -0.0105987150, + 0.0000000001, -0.1019329874, 0.0533460857, 0.0000000001, 0.1769904073, -0.0864621664, 0.0000000001, -0.0164284306, 0.0117847272, -0.0052062283, -0.0293144972, 0.0106656785, 0.0052062302, -0.0293144970, 0.0106656783, + 0.0, 0.0567105021, -0.0480276122, 0.0000000000, -0.0864621664, 0.0345257817, 0.0000000000, -0.0117847311, 0.0018411249, 0.0074980429, 0.0207681988, 0.0058303510, -0.0074980440, 0.0207681987, 0.0058303509, + 0.0440165617, 0.0, -0.0000000001, -0.0073053545, 0.0000000001, 0.0000000000, -0.0095735703, 0.0000000000, 0.0000000000, -0.0135688184, -0.0169588076, 0.0105987179, -0.0135688184, 0.0169588076, -0.0105987179, + 0.0, -0.1019329962, -0.0533460728, 0.0000000000, -0.0164284306, -0.0117847311, 0.0000000000, 0.1769903915, 0.0864621580, 0.0052062178, -0.0293144821, -0.0106656793, -0.0052062196, -0.0293144817, -0.0106656790, + 0.0, -0.0567104962, -0.0480276150, 0.0000000000, 0.0117847272, 0.0018411249, 0.0000000000, 0.0864621580, 0.0345257846, 0.0074980381, -0.0207681948, 0.0058303507, -0.0074980389, -0.0207681946, 0.0058303506, + -0.2530379398, 0.0000000039, 0.1329492146, -0.0135688177, -0.0052062283, 0.0074980429, -0.0135688184, 0.0052062178, 0.0074980381, 0.3018837347, 0.0000000076, -0.1425417526, -0.0217081587, -0.0000000012, -0.0054035421, + -0.0000000164, 0.0457765109, 0.0000000182, 0.0169588151, -0.0293144972, 0.0207681988, -0.0169588076, -0.0293144821, -0.0207681948, 0.0000000076, 0.0300439156, -0.0000000177, 0.0000000011, -0.0171914462, -0.0000000045, + 0.1159407776, 0.0000000231, -0.0584402721, 0.0105987150, 0.0106656785, 0.0058303510, 0.0105987179, -0.0106656793, 0.0058303507, -0.1425417526, -0.0000000177, 0.0451168810, 0.0054035422, -0.0000000045, 0.0016626887, + -0.2530379399, -0.0000000040, -0.1329492128, -0.0135688177, 0.0052062302, -0.0074980440, -0.0135688184, -0.0052062196, -0.0074980389, -0.0217081587, 0.0000000011, 0.0054035422, 0.3018837347, -0.0000000077, 0.1425417527, + 0.0000000164, 0.0457765105, 0.0000000182, -0.0169588151, -0.0293144970, 0.0207681987, 0.0169588076, -0.0293144817, -0.0207681946, -0.0000000012, -0.0171914462, -0.0000000045, -0.0000000077, 0.0300439152, -0.0000000177, + -0.1159407776, 0.0000000231, -0.0584402718, -0.0105987150, 0.0106656783, 0.0058303509, -0.0105987179, -0.0106656790, 0.0058303506, -0.0054035421, -0.0000000045, 0.0016626887, 0.1425417527, -0.0000000177, 0.0451168808, ]).reshape((15, 15)) -_hess_scf_ch2i_svp_df_uhf = np.array([ # psi4 findif-5 of analytic grads - -0.0036371343, 0.0000000000, 0.0000000000, -0.0010463688, 0.0000000000, 0.0000000000, 0.0023417515, 0.0000000000, 0.0000000000, 0.0023417515, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6858783859, 0.0000000000, 0.0000000000, -0.0278601371, 0.0000000000, 0.0000000000, -0.3290091244, 0.1466582699, 0.0000000000, -0.3290091244, -0.1466582699, - 0.0000000000, 0.0000000000, 0.3764054802, 0.0000000000, 0.0000000000, -0.1335384975, 0.0000000000, 0.1386379833, -0.1214334913, 0.0000000000, -0.1386379833, -0.1214334913, - -0.0010463688, 0.0000000000, 0.0000000000, 0.0019544164, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, - 0.0000000000, -0.0278601371, 0.0000000000, 0.0000000000, 0.0159637228, 0.0000000000, 0.0000000000, 0.0059482072, 0.0120211016, 0.0000000000, 0.0059482072, -0.0120211016, - 0.0000000000, 0.0000000000, -0.1335384975, 0.0000000000, 0.0000000000, 0.1634277533, 0.0000000000, -0.0078521735, -0.0149446279, 0.0000000000, 0.0078521735, -0.0149446279, - 0.0023417515, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, -0.0007238975, 0.0000000000, 0.0000000000, -0.0011638303, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3290091244, 0.1386379833, 0.0000000000, 0.0059482072, -0.0078521735, 0.0000000000, 0.3307448302, -0.1447325907, 0.0000000000, -0.0076839129, 0.0139467809, - 0.0000000000, 0.1466582699, -0.1214334913, 0.0000000000, 0.0120211016, -0.0149446279, 0.0000000000, -0.1447325907, 0.1238312122, 0.0000000000, -0.0139467809, 0.0125469070, - 0.0023417515, 0.0000000000, 0.0000000000, -0.0004540238, 0.0000000000, 0.0000000000, -0.0011638303, 0.0000000000, 0.0000000000, -0.0007238975, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3290091244, -0.1386379833, 0.0000000000, 0.0059482072, 0.0078521735, 0.0000000000, -0.0076839129, -0.0139467809, 0.0000000000, 0.3307448302, 0.1447325907, - 0.0000000000, -0.1466582699, -0.1214334913, 0.0000000000, -0.0120211016, -0.0149446279, 0.0000000000, 0.0139467809, 0.0125469070, 0.0000000000, 0.1447325907, 0.1238312122, +_hess_scf_ch2i_svp_df_uhf = np.array([ # psi4 analytic; == findif-5 of analytic grads at disp_size 0.04 (DF grads too noisy for 0.005) + -0.0036349652, 0.0, 0.0000000000, -0.0010474054, 0.0000000000, 0.0, 0.0023411853, 0.0000000000, 0.0000000000, 0.0023411853, 0.0000000000, 0.0000000000, + 0.0, 0.6858785031, 0.0, 0.0, -0.0278601825, 0.0, 0.0000000000, -0.3290091603, 0.1466582931, 0.0000000000, -0.3290091603, -0.1466582931, + 0.0000000000, 0.0, 0.3764116309, 0.0, 0.0, -0.1335420759, 0.0000000000, 0.1386430751, -0.1214347765, 0.0000000000, -0.1386430752, -0.1214347766, + -0.0010474054, 0.0, 0.0, 0.0019550107, 0.0, 0.0000000000, -0.0004538027, 0.0000000000, 0.0, -0.0004538027, 0.0, 0.0, + 0.0000000000, -0.0278601825, 0.0, 0.0, 0.0159637049, 0.0, 0.0, 0.0059482388, 0.0120210842, 0.0000000000, 0.0059482388, -0.0120210842, + 0.0, 0.0, -0.1335420759, 0.0000000000, 0.0, 0.1634264744, 0.0, -0.0078593673, -0.0149422003, 0.0, 0.0078593674, -0.0149422002, + 0.0023411853, 0.0000000000, 0.0000000000, -0.0004538027, 0.0, 0.0, -0.0007237264, 0.0, 0.0000000000, -0.0011636563, 0.0000000000, 0.0000000000, + 0.0000000000, -0.3290091603, 0.1386430751, 0.0000000000, 0.0059482388, -0.0078593673, 0.0, 0.3307432683, -0.1447315426, 0.0, -0.0076823468, 0.0139478347, + 0.0000000000, 0.1466582931, -0.1214347765, 0.0, 0.0120210842, -0.0149422003, 0.0000000000, -0.1447315426, 0.1238306474, 0.0000000000, -0.0139478347, 0.0125463294, + 0.0023411853, 0.0000000000, 0.0000000000, -0.0004538027, 0.0000000000, 0.0, -0.0011636563, 0.0, 0.0000000000, -0.0007237264, 0.0, 0.0, + 0.0000000000, -0.3290091603, -0.1386430752, 0.0, 0.0059482388, 0.0078593674, 0.0000000000, -0.0076823468, -0.0139478347, 0.0, 0.3307432682, 0.1447315426, + 0.0000000000, -0.1466582931, -0.1214347766, 0.0, -0.0120210842, -0.0149422002, 0.0000000000, 0.0139478347, 0.0125463294, 0.0, 0.1447315426, 0.1238306474, ]).reshape((12, 12)) _hess_scf_ch2i_svp_df_rohf = np.array([ # psi4 findif-5 of analytic grads -0.0172579896, 0.0000000000, 0.0000000000, 0.0015113273, 0.0000000000, 0.0000000000, 0.0078733312, 0.0000000000, 0.0000000000, 0.0078733312, 0.0000000000, 0.0000000000, From 8846d9b6225036c91acf071b1848720a6c5f5496 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 16 Oct 2026 12:11:38 -0400 Subject: [PATCH 4/4] format --- qcengine/programs/tests/standard_suite_ref.py | 1041 ++++++++++++++++- 1 file changed, 981 insertions(+), 60 deletions(-) diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index 792f576ac..c2051e80b 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -163,7 +163,6 @@ _scf_ch2i_svp_df_rohf = -335.593021539384 - # fmt: off _grad_scf_hf_dz_pk_rhf = np.array([0.0, 0.0, -0.019789748774, -0.0, -0.0, 0.019789748774]).reshape((-1, 3)) _grad_scf_bh3p_dz_pk_uhf = np.array([ 0.0, 0.0, 0.018283596898, 0.0, 0.0, -0.016914487538, -0.0, 0.004869782481, -0.00068455468, 0.0, -0.004869782481, -0.00068455468,]).reshape((-1, 3)) @@ -6173,32 +6172,302 @@ "MP2 CORRELATION ENERGY": -0.442725543428, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ "MP2 SAME-SPIN CORRELATION ENERGY": -0.127801605083, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0331433555, 0.0, 0.0680134371, -0.0393023417, 0.0000000000, -0.0680134371, -0.0393023417, 0.0384739332, 0.0000000000, 0.0227306640, -0.0384739332, 0.0, 0.0227306640]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + 0.0331433555, + 0.0, + 0.0680134371, + -0.0393023417, + 0.0000000000, + -0.0680134371, + -0.0393023417, + 0.0384739332, + 0.0000000000, + 0.0227306640, + -0.0384739332, + 0.0, + 0.0227306640, + ] + ).reshape( + (-1, 3) + ), # occ analytic; == findif-5 (cartesian steps) "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads [ - 0.4548054902, 0.0000000000, 0.0000000000, 0.0366478437, 0.0000000000, 0.0000000000, 0.0366478437, 0.0000000000, 0.0000000000, -0.2640505888, 0.0000000000, 0.1359448548, -0.2640505888, 0.0000000000, -0.1359448548, - 0.0000000000, 0.0641199279, 0.0000000000, 0.0000000000, -0.0807657722, 0.0429565537, 0.0000000000, -0.0807657722, -0.0429565537, 0.0000000000, 0.0487058082, 0.0000000000, 0.0000000000, 0.0487058082, 0.0000000000, - 0.0000000000, 0.0000000000, 0.1846733798, 0.0000000000, 0.0641228346, -0.0498035532, 0.0000000000, -0.0641228346, -0.0498035532, 0.1366842341, 0.0000000000, -0.0425331367, -0.1366842341, 0.0000000000, -0.0425331367, - 0.0366478437, 0.0000000000, 0.0000000000, -0.0097410269, 0.0000000000, 0.0000000000, -0.0039927352, 0.0000000000, 0.0000000000, -0.0114570408, 0.0141624537, 0.0052253905, -0.0114570408, -0.0141624537, -0.0052253905, - 0.0000000000, -0.0807657722, 0.0641228346, 0.0000000000, 0.1609789205, -0.0803585482, 0.0000000000, -0.0146871963, 0.0078680257, -0.0026976684, -0.0327629760, 0.0041838440, 0.0026976684, -0.0327629760, 0.0041838440, - 0.0000000000, 0.0429565537, -0.0498035532, 0.0000000000, -0.0803585482, 0.0320101498, 0.0000000000, -0.0078680257, 0.0079716747, 0.0029676247, 0.0226350102, 0.0049108644, -0.0029676247, 0.0226350102, 0.0049108644, - 0.0366478437, 0.0000000000, 0.0000000000, -0.0039927352, 0.0000000000, 0.0000000000, -0.0097410269, 0.0000000000, 0.0000000000, -0.0114570408, -0.0141624537, 0.0052253905, -0.0114570408, 0.0141624537, -0.0052253905, - 0.0000000000, -0.0807657722, -0.0641228346, 0.0000000000, -0.0146871963, -0.0078680257, 0.0000000000, 0.1609789205, 0.0803585482, 0.0026976684, -0.0327629760, -0.0041838440, -0.0026976684, -0.0327629760, -0.0041838440, - 0.0000000000, -0.0429565537, -0.0498035532, 0.0000000000, 0.0078680257, 0.0079716747, 0.0000000000, 0.0803585482, 0.0320101498, 0.0029676247, -0.0226350102, 0.0049108644, -0.0029676247, -0.0226350102, 0.0049108644, - -0.2640505888, 0.0000000000, 0.1366842341, -0.0114570408, -0.0026976684, 0.0029676247, -0.0114570408, 0.0026976684, 0.0029676247, 0.3086528848, 0.0000000000, -0.1445075598, -0.0216882145, 0.0000000000, 0.0018880762, - 0.0000000000, 0.0487058082, 0.0000000000, 0.0141624537, -0.0327629760, 0.0226350102, -0.0141624537, -0.0327629760, -0.0226350102, 0.0000000000, 0.0249831523, 0.0000000000, 0.0000000000, -0.0081630085, 0.0000000000, - 0.1359448548, 0.0000000000, -0.0425331367, 0.0052253905, 0.0041838440, 0.0049108644, 0.0052253905, -0.0041838440, 0.0049108644, -0.1445075598, 0.0000000000, 0.0466933901, -0.0018880762, 0.0000000000, -0.0139819821, - -0.2640505888, 0.0000000000, -0.1366842341, -0.0114570408, 0.0026976684, -0.0029676247, -0.0114570408, -0.0026976684, -0.0029676247, -0.0216882145, 0.0000000000, -0.0018880762, 0.3086528848, 0.0000000000, 0.1445075598, - 0.0000000000, 0.0487058082, 0.0000000000, -0.0141624537, -0.0327629760, 0.0226350102, 0.0141624537, -0.0327629760, -0.0226350102, 0.0000000000, -0.0081630085, 0.0000000000, 0.0000000000, 0.0249831523, 0.0000000000, - -0.1359448548, 0.0000000000, -0.0425331367, -0.0052253905, 0.0041838440, 0.0049108644, -0.0052253905, -0.0041838440, 0.0049108644, 0.0018880762, 0.0000000000, -0.0139819821, 0.1445075598, 0.0000000000, 0.0466933901, + 0.4548054902, + 0.0000000000, + 0.0000000000, + 0.0366478437, + 0.0000000000, + 0.0000000000, + 0.0366478437, + 0.0000000000, + 0.0000000000, + -0.2640505888, + 0.0000000000, + 0.1359448548, + -0.2640505888, + 0.0000000000, + -0.1359448548, + 0.0000000000, + 0.0641199279, + 0.0000000000, + 0.0000000000, + -0.0807657722, + 0.0429565537, + 0.0000000000, + -0.0807657722, + -0.0429565537, + 0.0000000000, + 0.0487058082, + 0.0000000000, + 0.0000000000, + 0.0487058082, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.1846733798, + 0.0000000000, + 0.0641228346, + -0.0498035532, + 0.0000000000, + -0.0641228346, + -0.0498035532, + 0.1366842341, + 0.0000000000, + -0.0425331367, + -0.1366842341, + 0.0000000000, + -0.0425331367, + 0.0366478437, + 0.0000000000, + 0.0000000000, + -0.0097410269, + 0.0000000000, + 0.0000000000, + -0.0039927352, + 0.0000000000, + 0.0000000000, + -0.0114570408, + 0.0141624537, + 0.0052253905, + -0.0114570408, + -0.0141624537, + -0.0052253905, + 0.0000000000, + -0.0807657722, + 0.0641228346, + 0.0000000000, + 0.1609789205, + -0.0803585482, + 0.0000000000, + -0.0146871963, + 0.0078680257, + -0.0026976684, + -0.0327629760, + 0.0041838440, + 0.0026976684, + -0.0327629760, + 0.0041838440, + 0.0000000000, + 0.0429565537, + -0.0498035532, + 0.0000000000, + -0.0803585482, + 0.0320101498, + 0.0000000000, + -0.0078680257, + 0.0079716747, + 0.0029676247, + 0.0226350102, + 0.0049108644, + -0.0029676247, + 0.0226350102, + 0.0049108644, + 0.0366478437, + 0.0000000000, + 0.0000000000, + -0.0039927352, + 0.0000000000, + 0.0000000000, + -0.0097410269, + 0.0000000000, + 0.0000000000, + -0.0114570408, + -0.0141624537, + 0.0052253905, + -0.0114570408, + 0.0141624537, + -0.0052253905, + 0.0000000000, + -0.0807657722, + -0.0641228346, + 0.0000000000, + -0.0146871963, + -0.0078680257, + 0.0000000000, + 0.1609789205, + 0.0803585482, + 0.0026976684, + -0.0327629760, + -0.0041838440, + -0.0026976684, + -0.0327629760, + -0.0041838440, + 0.0000000000, + -0.0429565537, + -0.0498035532, + 0.0000000000, + 0.0078680257, + 0.0079716747, + 0.0000000000, + 0.0803585482, + 0.0320101498, + 0.0029676247, + -0.0226350102, + 0.0049108644, + -0.0029676247, + -0.0226350102, + 0.0049108644, + -0.2640505888, + 0.0000000000, + 0.1366842341, + -0.0114570408, + -0.0026976684, + 0.0029676247, + -0.0114570408, + 0.0026976684, + 0.0029676247, + 0.3086528848, + 0.0000000000, + -0.1445075598, + -0.0216882145, + 0.0000000000, + 0.0018880762, + 0.0000000000, + 0.0487058082, + 0.0000000000, + 0.0141624537, + -0.0327629760, + 0.0226350102, + -0.0141624537, + -0.0327629760, + -0.0226350102, + 0.0000000000, + 0.0249831523, + 0.0000000000, + 0.0000000000, + -0.0081630085, + 0.0000000000, + 0.1359448548, + 0.0000000000, + -0.0425331367, + 0.0052253905, + 0.0041838440, + 0.0049108644, + 0.0052253905, + -0.0041838440, + 0.0049108644, + -0.1445075598, + 0.0000000000, + 0.0466933901, + -0.0018880762, + 0.0000000000, + -0.0139819821, + -0.2640505888, + 0.0000000000, + -0.1366842341, + -0.0114570408, + 0.0026976684, + -0.0029676247, + -0.0114570408, + -0.0026976684, + -0.0029676247, + -0.0216882145, + 0.0000000000, + -0.0018880762, + 0.3086528848, + 0.0000000000, + 0.1445075598, + 0.0000000000, + 0.0487058082, + 0.0000000000, + -0.0141624537, + -0.0327629760, + 0.0226350102, + 0.0141624537, + -0.0327629760, + -0.0226350102, + 0.0000000000, + -0.0081630085, + 0.0000000000, + 0.0000000000, + 0.0249831523, + 0.0000000000, + -0.1359448548, + 0.0000000000, + -0.0425331367, + -0.0052253905, + 0.0041838440, + 0.0049108644, + -0.0052253905, + -0.0041838440, + 0.0049108644, + 0.0018880762, + 0.0000000000, + -0.0139819821, + 0.1445075598, + 0.0000000000, + 0.0466933901, ] ).reshape((15, 15)), "CCSD CORRELATION ENERGY": -0.462312568515, # ccenergy "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.117320977897, # ccenergy "(T) CORRECTION ENERGY": -0.017688808024, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0, 0.0334198032, 0.0, 0.0725035663, -0.0396998155, 0.0000000000, -0.0725035663, -0.0396998155, 0.0352369421, 0.0000000000, 0.0229899139, -0.0352369421, 0.0, 0.0229899139]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 4e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0, 0.0379370954, 0.0, 0.0764885892, -0.0422440459, 0.0000000000, -0.0764885892, -0.0422440459, 0.0360641357, 0.0000000000, 0.0232754982, -0.0360641357, 0.0, 0.0232754982]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 3e-08 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0, + 0.0334198032, + 0.0, + 0.0725035663, + -0.0396998155, + 0.0000000000, + -0.0725035663, + -0.0396998155, + 0.0352369421, + 0.0000000000, + 0.0229899139, + -0.0352369421, + 0.0, + 0.0229899139, + ] + ).reshape( + (-1, 3) + ), # ccenergy analytic; == findif-5 (cartesian steps) to 4e-08 + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0, + 0.0379370954, + 0.0, + 0.0764885892, + -0.0422440459, + 0.0000000000, + -0.0764885892, + -0.0422440459, + 0.0360641357, + 0.0000000000, + 0.0232754982, + -0.0360641357, + 0.0, + 0.0232754982, + ] + ).reshape( + (-1, 3) + ), # ccenergy analytic; == findif-5 (cartesian steps) to 3e-08 }, }, { @@ -6218,29 +6487,212 @@ "MP2 CORRELATION ENERGY": -0.253473389029, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ "MP2 SAME-SPIN CORRELATION ENERGY": -0.067268417236, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0209690753, 0.0000000000, 0.0000000000, 0.0165806833, 0.0000000000, -0.0038751438, 0.0021941960, 0.0, 0.0038751438, 0.0021941960]).reshape((-1, 3)), # occ analytic; == findif-5 (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0, + -0.0209690753, + 0.0000000000, + 0.0000000000, + 0.0165806833, + 0.0000000000, + -0.0038751438, + 0.0021941960, + 0.0, + 0.0038751438, + 0.0021941960, + ] + ).reshape( + (-1, 3) + ), # occ analytic; == findif-5 (cartesian steps) "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads [ - -0.0084129669, 0.0000000000, 0.0000000000, -0.0026198991, 0.0000000000, 0.0000000000, 0.0055164330, 0.0000000000, 0.0000000000, 0.0055164330, 0.0000000000, 0.0000000000, - 0.0000000000, 0.6872973703, 0.0000000000, 0.0000000000, -0.0284113457, 0.0000000000, 0.0000000000, -0.3294430123, 0.1497021937, 0.0000000000, -0.3294430123, -0.1497021937, - 0.0000000000, 0.0000000000, 0.3728597075, 0.0000000000, 0.0000000000, -0.1372246263, 0.0000000000, 0.1414476801, -0.1178175406, 0.0000000000, -0.1414476801, -0.1178175406, - -0.0026198991, 0.0000000000, 0.0000000000, 0.0038749161, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, - 0.0000000000, -0.0284113457, 0.0000000000, 0.0000000000, 0.0172340673, 0.0000000000, 0.0000000000, 0.0055886392, 0.0114044676, 0.0000000000, 0.0055886392, -0.0114044676, - 0.0000000000, 0.0000000000, -0.1372246263, 0.0000000000, 0.0000000000, 0.1637918548, 0.0000000000, -0.0077732151, -0.0132836142, 0.0000000000, 0.0077732151, -0.0132836142, - 0.0055164330, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, -0.0035196896, 0.0000000000, 0.0000000000, -0.0013692350, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3294430123, 0.1414476801, 0.0000000000, 0.0055886392, -0.0077732151, 0.0000000000, 0.3305599233, -0.1473905631, 0.0000000000, -0.0067055502, 0.0137160981, - 0.0000000000, 0.1497021937, -0.1178175406, 0.0000000000, 0.0114044676, -0.0132836142, 0.0000000000, -0.1473905631, 0.1198638886, 0.0000000000, -0.0137160981, 0.0112372663, - 0.0055164330, 0.0000000000, 0.0000000000, -0.0006275085, 0.0000000000, 0.0000000000, -0.0013692350, 0.0000000000, 0.0000000000, -0.0035196896, 0.0000000000, 0.0000000000, - 0.0000000000, -0.3294430123, -0.1414476801, 0.0000000000, 0.0055886392, 0.0077732151, 0.0000000000, -0.0067055502, -0.0137160981, 0.0000000000, 0.3305599233, 0.1473905631, - 0.0000000000, -0.1497021937, -0.1178175406, 0.0000000000, -0.0114044676, -0.0132836142, 0.0000000000, 0.0137160981, 0.0112372663, 0.0000000000, 0.1473905631, 0.1198638886, + -0.0084129669, + 0.0000000000, + 0.0000000000, + -0.0026198991, + 0.0000000000, + 0.0000000000, + 0.0055164330, + 0.0000000000, + 0.0000000000, + 0.0055164330, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.6872973703, + 0.0000000000, + 0.0000000000, + -0.0284113457, + 0.0000000000, + 0.0000000000, + -0.3294430123, + 0.1497021937, + 0.0000000000, + -0.3294430123, + -0.1497021937, + 0.0000000000, + 0.0000000000, + 0.3728597075, + 0.0000000000, + 0.0000000000, + -0.1372246263, + 0.0000000000, + 0.1414476801, + -0.1178175406, + 0.0000000000, + -0.1414476801, + -0.1178175406, + -0.0026198991, + 0.0000000000, + 0.0000000000, + 0.0038749161, + 0.0000000000, + 0.0000000000, + -0.0006275085, + 0.0000000000, + 0.0000000000, + -0.0006275085, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.0284113457, + 0.0000000000, + 0.0000000000, + 0.0172340673, + 0.0000000000, + 0.0000000000, + 0.0055886392, + 0.0114044676, + 0.0000000000, + 0.0055886392, + -0.0114044676, + 0.0000000000, + 0.0000000000, + -0.1372246263, + 0.0000000000, + 0.0000000000, + 0.1637918548, + 0.0000000000, + -0.0077732151, + -0.0132836142, + 0.0000000000, + 0.0077732151, + -0.0132836142, + 0.0055164330, + 0.0000000000, + 0.0000000000, + -0.0006275085, + 0.0000000000, + 0.0000000000, + -0.0035196896, + 0.0000000000, + 0.0000000000, + -0.0013692350, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.3294430123, + 0.1414476801, + 0.0000000000, + 0.0055886392, + -0.0077732151, + 0.0000000000, + 0.3305599233, + -0.1473905631, + 0.0000000000, + -0.0067055502, + 0.0137160981, + 0.0000000000, + 0.1497021937, + -0.1178175406, + 0.0000000000, + 0.0114044676, + -0.0132836142, + 0.0000000000, + -0.1473905631, + 0.1198638886, + 0.0000000000, + -0.0137160981, + 0.0112372663, + 0.0055164330, + 0.0000000000, + 0.0000000000, + -0.0006275085, + 0.0000000000, + 0.0000000000, + -0.0013692350, + 0.0000000000, + 0.0000000000, + -0.0035196896, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.3294430123, + -0.1414476801, + 0.0000000000, + 0.0055886392, + 0.0077732151, + 0.0000000000, + -0.0067055502, + -0.0137160981, + 0.0000000000, + 0.3305599233, + 0.1473905631, + 0.0000000000, + -0.1497021937, + -0.1178175406, + 0.0000000000, + -0.0114044676, + -0.0132836142, + 0.0000000000, + 0.0137160981, + 0.0112372663, + 0.0000000000, + 0.1473905631, + 0.1198638886, ] ).reshape((12, 12)), "CCSD CORRELATION ENERGY": -0.278627985656, # ccenergy "CCSD SINGLES ENERGY": -0.000000000000, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.064494527182, # ccenergy "(T) CORRECTION ENERGY": -0.007174393436, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180581979, 0.0000000000, 0.0000000000, 0.0114829017, 0.0000000000, -0.0050866565, 0.0032876481, 0.0, 0.0050866565, 0.0032876481]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-09 - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178766437, 0.0000000000, 0.0000000000, 0.0106856795, 0.0000000000, -0.0058867643, 0.0035954821, 0.0, 0.0058867643, 0.0035954821]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 9e-09 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0, + -0.0180581979, + 0.0000000000, + 0.0000000000, + 0.0114829017, + 0.0000000000, + -0.0050866565, + 0.0032876481, + 0.0, + 0.0050866565, + 0.0032876481, + ] + ).reshape( + (-1, 3) + ), # ccenergy analytic; == findif-5 (cartesian steps) to 5e-09 + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0, + -0.0178766437, + 0.0000000000, + 0.0000000000, + 0.0106856795, + 0.0000000000, + -0.0058867643, + 0.0035954821, + 0.0, + 0.0058867643, + 0.0035954821, + ] + ).reshape( + (-1, 3) + ), # ccenergy analytic; == findif-5 (cartesian steps) to 9e-09 }, }, { @@ -6260,7 +6712,24 @@ "CCSD CORRELATION ENERGY": -0.284022116037, # ccenergy "CCSD SINGLES ENERGY": -0.003481636507, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926883, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0180117631, 0.0000000000, 0.0000000000, 0.0114405435, 0.0000000000, -0.0050922182, 0.0032856098, 0.0, 0.0050922182, 0.0032856098]).reshape((-1, 3)), # ccenergy analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0, + -0.0180117631, + 0.0000000000, + 0.0000000000, + 0.0114405435, + 0.0000000000, + -0.0050922182, + 0.0032856098, + 0.0, + 0.0050922182, + 0.0032856098, + ] + ).reshape( + (-1, 3) + ), # ccenergy analytic; == findif-5 (cartesian steps) to 1e-07 }, }, { @@ -6280,12 +6749,46 @@ "MP2 CORRELATION ENERGY": -0.259654451976, # occ "MP2 SINGLES ENERGY": -0.002850406144, # occ "MP2 SAME-SPIN CORRELATION ENERGY": -0.067512721136, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0200031807, 0.0000000000, 0.0000000000, 0.0155760108, 0.0000000000, -0.0039104618, 0.0022135849, 0.0000000000, 0.0039104618, 0.0022135849]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0200031807, + 0.0000000000, + 0.0000000000, + 0.0155760108, + 0.0000000000, + -0.0039104618, + 0.0022135849, + 0.0000000000, + 0.0039104618, + 0.0022135849, + ] + ).reshape( + (-1, 3) + ), # occ findif-5 of energies (cartesian steps) "CCSD CORRELATION ENERGY": -0.284022116050, # ccenergy "CCSD SINGLES ENERGY": -0.003481636512, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.064686926880, # ccenergy "(T) CORRECTION ENERGY": -0.007281384194, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0180117815, 0.0000000000, 0.0000000000, 0.0114407941, 0.0000000000, -0.0050922156, 0.0032854937, 0.0000000000, 0.0050922156, 0.0032854937]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0180117815, + 0.0000000000, + 0.0000000000, + 0.0114407941, + 0.0000000000, + -0.0050922156, + 0.0032854937, + 0.0000000000, + 0.0050922156, + 0.0032854937, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) }, }, # <<< CONV-FC-CONV >>> @@ -9718,13 +10221,73 @@ "MP2 CORRELATION ENERGY": -0.409480254438, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ "MP2 SAME-SPIN CORRELATION ENERGY": -0.117552421071, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0345584607, 0.0000000000, 0.0687100412, -0.0396365779, 0.0000000000, -0.0687100412, -0.0396365779, 0.0393200205, 0.0000000000, 0.0223573475, -0.0393200205, 0.0000000000, 0.0223573475]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + 0.0345584607, + 0.0000000000, + 0.0687100412, + -0.0396365779, + 0.0000000000, + -0.0687100412, + -0.0396365779, + 0.0393200205, + 0.0000000000, + 0.0223573475, + -0.0393200205, + 0.0000000000, + 0.0223573475, + ] + ).reshape( + (-1, 3) + ), # occ findif-5 of energies (cartesian steps) "CCSD CORRELATION ENERGY": -0.431086402927, # ccenergy "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.107852618918, # ccenergy "(T) CORRECTION ENERGY": -0.016878041004, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0347783906, 0.0000000000, 0.0732611993, -0.0400543374, 0.0000000000, -0.0732611993, -0.0400543374, 0.0360193649, 0.0000000000, 0.0226651421, -0.0360193649, 0.0000000000, 0.0226651421]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0392964548, 0.0000000000, 0.0772096690, -0.0425712224, 0.0000000000, -0.0772096690, -0.0425712224, 0.0368592781, 0.0000000000, 0.0229229950, -0.0368592781, 0.0000000000, 0.0229229950]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + 0.0347783906, + 0.0000000000, + 0.0732611993, + -0.0400543374, + 0.0000000000, + -0.0732611993, + -0.0400543374, + 0.0360193649, + 0.0000000000, + 0.0226651421, + -0.0360193649, + 0.0000000000, + 0.0226651421, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + 0.0392964548, + 0.0000000000, + 0.0772096690, + -0.0425712224, + 0.0000000000, + -0.0772096690, + -0.0425712224, + 0.0368592781, + 0.0000000000, + 0.0229229950, + -0.0368592781, + 0.0000000000, + 0.0229229950, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) }, }, { @@ -9744,13 +10307,64 @@ "MP2 CORRELATION ENERGY": -0.235814339865, # occ "MP2 SINGLES ENERGY": 0.000000000000, # occ "MP2 SAME-SPIN CORRELATION ENERGY": -0.061871905780, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0213008526, 0.0000000000, 0.0000000000, 0.0161054782, 0.0000000000, -0.0046551131, 0.0025976872, 0.0000000000, 0.0046551131, 0.0025976872]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0213008526, + 0.0000000000, + 0.0000000000, + 0.0161054782, + 0.0000000000, + -0.0046551131, + 0.0025976872, + 0.0000000000, + 0.0046551131, + 0.0025976872, + ] + ).reshape( + (-1, 3) + ), # occ findif-5 of energies (cartesian steps) "CCSD CORRELATION ENERGY": -0.261934276553, # ccenergy "CCSD SINGLES ENERGY": 0.000000000000, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.059472243857, # ccenergy "(T) CORRECTION ENERGY": -0.006779498938, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183782644, 0.0000000000, 0.0000000000, 0.0110046993, 0.0000000000, -0.0058590512, 0.0036867825, 0.0000000000, 0.0058590512, 0.0036867825]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0182160444, 0.0000000000, 0.0000000000, 0.0102211479, 0.0000000000, -0.0066621361, 0.0039974483, 0.0000000000, 0.0066621361, 0.0039974483]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0183782644, + 0.0000000000, + 0.0000000000, + 0.0110046993, + 0.0000000000, + -0.0058590512, + 0.0036867825, + 0.0000000000, + 0.0058590512, + 0.0036867825, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0182160444, + 0.0000000000, + 0.0000000000, + 0.0102211479, + 0.0000000000, + -0.0066621361, + 0.0039974483, + 0.0000000000, + 0.0066621361, + 0.0039974483, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) }, }, { @@ -9770,7 +10384,24 @@ "CCSD CORRELATION ENERGY": -0.267302026940, # ccenergy "CCSD SINGLES ENERGY": -0.003459432496, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657080265, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183371975, 0.0000000000, 0.0000000000, 0.0109673774, 0.0000000000, -0.0058651824, 0.0036849100, 0.0000000000, 0.0058651824, 0.0036849100]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0183371975, + 0.0000000000, + 0.0000000000, + 0.0109673774, + 0.0000000000, + -0.0058651824, + 0.0036849100, + 0.0000000000, + 0.0058651824, + 0.0036849100, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) }, }, { @@ -9790,12 +10421,46 @@ "MP2 CORRELATION ENERGY": -0.241949480040, # occ "MP2 SINGLES ENERGY": -0.002823420539, # occ "MP2 SAME-SPIN CORRELATION ENERGY": -0.062106507105, # occ - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203421837, 0.0000000000, 0.0000000000, 0.0151146784, 0.0000000000, -0.0046871661, 0.0026137526, 0.0000000000, 0.0046871661, 0.0026137526]).reshape((-1, 3)), # occ findif-5 of energies (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0203421837, + 0.0000000000, + 0.0000000000, + 0.0151146784, + 0.0000000000, + -0.0046871661, + 0.0026137526, + 0.0000000000, + 0.0046871661, + 0.0026137526, + ] + ).reshape( + (-1, 3) + ), # occ findif-5 of energies (cartesian steps) "CCSD CORRELATION ENERGY": -0.267306082874, # ccenergy "CCSD SINGLES ENERGY": -0.003459120782, # ccenergy "CCSD SAME-SPIN CORRELATION ENERGY": -0.059657834386, # ccenergy "(T) CORRECTION ENERGY": -0.006887246693, # ccenergy - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0183362320, 0.0000000000, 0.0000000000, 0.0109662777, 0.0000000000, -0.0058653170, 0.0036849771, 0.0000000000, 0.0058653170, 0.0036849771]).reshape((-1, 3)), # ccenergy findif-5 of energies (cartesian steps) + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0183362320, + 0.0000000000, + 0.0000000000, + 0.0109662777, + 0.0000000000, + -0.0058653170, + 0.0036849771, + 0.0000000000, + 0.0058653170, + 0.0036849771, + ] + ).reshape( + (-1, 3) + ), # ccenergy findif-5 of energies (cartesian steps) }, }, # <<< CONV-AE-CD >>> @@ -15366,13 +16031,73 @@ "MP2 CORRELATION ENERGY": -0.442746582805, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 "MP2 SAME-SPIN CORRELATION ENERGY": -0.127998046654, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0331568044, 0.0, 0.0679989226, -0.0392941621, 0.0000000000, -0.0679989226, -0.0392941621, 0.0384866721, 0.0000000000, 0.0227157599, -0.0384866721, 0.0, 0.0227157599]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + 0.0331568044, + 0.0, + 0.0679989226, + -0.0392941621, + 0.0000000000, + -0.0679989226, + -0.0392941621, + 0.0384866721, + 0.0000000000, + 0.0227157599, + -0.0384866721, + 0.0, + 0.0227157599, + ] + ).reshape( + (-1, 3) + ), # dfmp2 analytic; == findif-5 (cartesian steps) "CCSD CORRELATION ENERGY": -0.462741644270, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc "CCSD SAME-SPIN CORRELATION ENERGY": -0.117257355517, # fnocc "(T) CORRECTION ENERGY": -0.017710241567, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0334449019, 0.0, 0.0724894514, -0.0396854943, 0.0, -0.0724894514, -0.0396854943, 0.0352421891, 0.0, 0.0229630434, -0.0352421891, 0.0, 0.0229630434]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 - "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000011, 0.0379625885, 0.0, 0.0764684285, -0.0422267678, 0.0, -0.0764684272, -0.0422267677, 0.0360699754, -0.0000000012, 0.0232454735, -0.0360699754, -0.0000000012, 0.0232454735]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000000, + 0.0334449019, + 0.0, + 0.0724894514, + -0.0396854943, + 0.0, + -0.0724894514, + -0.0396854943, + 0.0352421891, + 0.0, + 0.0229630434, + -0.0352421891, + 0.0, + 0.0229630434, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000011, + 0.0379625885, + 0.0, + 0.0764684285, + -0.0422267678, + 0.0, + -0.0764684272, + -0.0422267677, + 0.0360699754, + -0.0000000012, + 0.0232454735, + -0.0360699754, + -0.0000000012, + 0.0232454735, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 }, }, { @@ -15392,12 +16117,63 @@ "MP2 CORRELATION ENERGY": -0.253402501001, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 "MP2 SAME-SPIN CORRELATION ENERGY": -0.067318922210, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0209589254, 0.0, 0.0, 0.0165870329, 0.0000000000, -0.0038676414, 0.0021859462, 0.0000000000, 0.0038676414, 0.0021859462]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000000, + -0.0209589254, + 0.0, + 0.0, + 0.0165870329, + 0.0000000000, + -0.0038676414, + 0.0021859462, + 0.0000000000, + 0.0038676414, + 0.0021859462, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) "CCSD CORRELATION ENERGY": -0.278797520853, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc "(T) CORRECTION ENERGY": -0.007184396855, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0, -0.0180411186, 0.0, 0.0, 0.0114862803, 0.0000000000, -0.0050702051, 0.0032774192, 0.0000000000, 0.0050702051, 0.0032774192]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0178622017, 0.0, 0.0, 0.0106914068, 0.0000000000, -0.0058707562, 0.0035853975, 0.0, 0.0058707562, 0.0035853975]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0, + -0.0180411186, + 0.0, + 0.0, + 0.0114862803, + 0.0000000000, + -0.0050702051, + 0.0032774192, + 0.0000000000, + 0.0050702051, + 0.0032774192, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 1e-08 + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0, + -0.0178622017, + 0.0, + 0.0, + 0.0106914068, + 0.0000000000, + -0.0058707562, + 0.0035853975, + 0.0, + 0.0058707562, + 0.0035853975, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 5e-08 }, }, { @@ -15433,7 +16209,24 @@ "MP2 CORRELATION ENERGY": -0.259579710030, # dfmp2 "MP2 SINGLES ENERGY": -0.002850420420, # dfmp2 "MP2 SAME-SPIN CORRELATION ENERGY": -0.067563619677, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0199923206, 0.0000000000, 0.0000000000, 0.0155828875, 0.0000000000, -0.0039022051, 0.0022047165, 0.0000000000, 0.0039022051, 0.0022047165]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0199923206, + 0.0000000000, + 0.0000000000, + 0.0155828875, + 0.0000000000, + -0.0039022051, + 0.0022047165, + 0.0000000000, + 0.0039022051, + 0.0022047165, + ] + ).reshape( + (-1, 3) + ), # dfmp2 findif-5 of energies (cartesian steps) }, }, # <<< DF-FC-DF >>> @@ -16959,13 +17752,73 @@ "MP2 CORRELATION ENERGY": -0.409500857280, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 "MP2 SAME-SPIN CORRELATION ENERGY": -0.117743997261, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, 0.0345719571, 0.0, 0.0686957002, -0.0396284717, 0.0000000000, -0.0686957002, -0.0396284717, 0.0393327363, 0.0000000000, 0.0223424932, -0.0393327363, 0.0, 0.0223424932]).reshape((-1, 3)), # dfmp2 analytic; == findif-5 (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000000, + 0.0345719571, + 0.0, + 0.0686957002, + -0.0396284717, + 0.0000000000, + -0.0686957002, + -0.0396284717, + 0.0393327363, + 0.0000000000, + 0.0223424932, + -0.0393327363, + 0.0, + 0.0223424932, + ] + ).reshape( + (-1, 3) + ), # dfmp2 analytic; == findif-5 (cartesian steps) "CCSD CORRELATION ENERGY": -0.431515014583, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc "CCSD SAME-SPIN CORRELATION ENERGY": -0.107784071760, # fnocc "(T) CORRECTION ENERGY": -0.016898285312, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, 0.0348033925, 0.0, 0.0732471220, -0.0400401293, 0.0, -0.0732471220, -0.0400401293, 0.0360246806, 0.0, 0.0226384331, -0.0360246806, 0.0, 0.0226384331]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 - "CCSD(T) TOTAL GRADIENT": np.array([0.0, 0.0000000014, 0.0393218844, 0.0, 0.0771895938, -0.0425540465, 0.0, -0.0771895921, -0.0425540464, 0.0368650749, -0.0000000015, 0.0228931043, -0.0368650749, -0.0000000015, 0.0228931043]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + 0.0348033925, + 0.0, + 0.0732471220, + -0.0400401293, + 0.0, + -0.0732471220, + -0.0400401293, + 0.0360246806, + 0.0, + 0.0226384331, + -0.0360246806, + 0.0, + 0.0226384331, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000014, + 0.0393218844, + 0.0, + 0.0771895938, + -0.0425540465, + 0.0, + -0.0771895921, + -0.0425540464, + 0.0368650749, + -0.0000000015, + 0.0228931043, + -0.0368650749, + -0.0000000015, + 0.0228931043, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 1e-07 }, }, { @@ -16985,12 +17838,63 @@ "MP2 CORRELATION ENERGY": -0.235743632281, # dfmp2 "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 "MP2 SAME-SPIN CORRELATION ENERGY": -0.061919882158, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0212904653, 0.0, 0.0, 0.0161116826, 0.0000000000, -0.0046476294, 0.0025893914, 0.0000000000, 0.0046476294, 0.0025893914]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000000, + -0.0212904653, + 0.0, + 0.0, + 0.0161116826, + 0.0000000000, + -0.0046476294, + 0.0025893914, + 0.0000000000, + 0.0046476294, + 0.0025893914, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) "CCSD CORRELATION ENERGY": -0.262103831722, # dfocc "CCSD SINGLES ENERGY": 0.000000000000, # dfocc "(T) CORRECTION ENERGY": -0.006788829094, # dfocc - "CCSD TOTAL GRADIENT": np.array([0.0, 0.0000000000, -0.0183608432, 0.0, 0.0, 0.0110079738, 0.0000000000, -0.0058426111, 0.0036764347, 0.0000000000, 0.0058426111, 0.0036764347]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 2e-08 - "CCSD(T) TOTAL GRADIENT": np.array([0.0000000000, 0.0, -0.0182012870, 0.0, 0.0, 0.0102268066, 0.0000000000, -0.0066461400, 0.0039872402, 0.0, 0.0066461400, 0.0039872402]).reshape((-1, 3)), # dfocc analytic; == findif-5 (cartesian steps) to 7e-08 + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0000000000, + -0.0183608432, + 0.0, + 0.0, + 0.0110079738, + 0.0000000000, + -0.0058426111, + 0.0036764347, + 0.0000000000, + 0.0058426111, + 0.0036764347, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 2e-08 + "CCSD(T) TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0, + -0.0182012870, + 0.0, + 0.0, + 0.0102268066, + 0.0000000000, + -0.0066461400, + 0.0039872402, + 0.0, + 0.0066461400, + 0.0039872402, + ] + ).reshape( + (-1, 3) + ), # dfocc analytic; == findif-5 (cartesian steps) to 7e-08 }, }, { @@ -17026,7 +17930,24 @@ "MP2 CORRELATION ENERGY": -0.241874913237, # dfmp2 "MP2 SINGLES ENERGY": -0.002823432858, # dfmp2 "MP2 SAME-SPIN CORRELATION ENERGY": -0.062154874325, # dfmp2 - "MP2 TOTAL GRADIENT": np.array([0.0000000000, 0.0000000000, -0.0203310951, 0.0000000000, 0.0000000000, 0.0151214237, 0.0000000000, -0.0046789283, 0.0026048357, 0.0000000000, 0.0046789283, 0.0026048357]).reshape((-1, 3)), # dfmp2 findif-5 of energies (cartesian steps) + "MP2 TOTAL GRADIENT": np.array( + [ + 0.0000000000, + 0.0000000000, + -0.0203310951, + 0.0000000000, + 0.0000000000, + 0.0151214237, + 0.0000000000, + -0.0046789283, + 0.0026048357, + 0.0000000000, + 0.0046789283, + 0.0026048357, + ] + ).reshape( + (-1, 3) + ), # dfmp2 findif-5 of energies (cartesian steps) }, }, # <<< lopsided SCF/CORL algorithms >>>