diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index cc0337fd7..c2051e80b 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -64,6 +64,31 @@ F 0. 0. 0.08729475 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 + 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 +105,10 @@ "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 +154,15 @@ _scf_nh2_adz_cd_rohf = -55.57065536578708 +_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 = -632.059016001151 +_scf_ch2i_svp_df_uhf = -335.598471163211 +_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)) @@ -163,6 +201,16 @@ _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([0.0, 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([0.0, 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 @@ -443,6 +491,100 @@ _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 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 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 + -0.0172302319, 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 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 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, + 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)) + + + # DFT FUNCTIONAL portion of B2PLYP from psi 99,590 _b2plyp_hf_dz_pk_rhf = -100.3005792821600437 _b2plyp_bh3p_dz_pk_uhf = -26.0528813461710449 @@ -6012,162 +6154,799 @@ # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, - # <<< CONV-FC-CONV >>> + # ECP: ch2i2/ch2i def2-svp { "meta": { - "system": "hf", - "basis": "cc-pvdz", + "system": "ch2i2", + "basis": "def2-svp", "scf_type": "pk", "reference": "rhf", - "fcae": "fc", + "fcae": "ae", "corl_type": "conv", "sdsc": "sd", }, "data": { - "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, - "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, - "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, - "MP2 CORRELATION ENERGY": -0.201627516796, - "MP2 SINGLES ENERGY": 0.0, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.0534895025483176, + "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": -0.442725543428, # occ + "MP2 SINGLES ENERGY": 0.000000000000, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.127801605083, # occ "MP2 TOTAL GRADIENT": np.array( - [ # fnocc findif-5 fc pk+conv - 0.00000000000000, - 0.00000000000000, - 0.00317450456474, - 0.00000000000000, - 0.00000000000000, - -0.00317450456474, + [ + 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)), - "MP2 TOTAL HESSIAN": np.array( # cfour + ).reshape( + (-1, 3) + ), # occ analytic; == findif-5 (cartesian steps) + "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads [ - [-0.00183193, 0.0, 0.0, 0.00183193, 0.0, 0.0], - [0.0, -0.00183193, 0.0, 0.0, 0.00183193, 0.0], - [0.0, 0.0, 0.64212587, 0.0, 0.0, -0.64212587], - [0.00183193, 0.0, 0.0, -0.00183193, 0.0, 0.0], - [0.0, 0.00183193, 0.0, 0.0, -0.00183193, 0.0], - [0.0, 0.0, -0.64212587, 0.0, 0.0, 0.64212587], + 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, ] - ), - "MP3 CORRELATION ENERGY": -0.20453611, # fnocc - "MP3 SINGLES ENERGY": 0.0, - "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918710, # fnocc - "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000579954803, 0.0, 0.0, 0.000579954803]).reshape((-1, 3)), - "MP4(SDQ) CORRELATION ENERGY": -0.20670909, # vcc - "MP4(T) CORRECTION ENERGY": -0.002027930587, # vcc - "CISD CORRELATION ENERGY": -0.20039201434963, # vcc - "QCISD CORRELATION ENERGY": -0.20699674383631, # vcc - "QCISD(T) CORRECTION ENERGY": -0.00180789, # vcc - "FCI CORRELATION ENERGY": -0.2092292951, # detci - "REMP2 CORRELATION ENERGY": -0.20642733451785, # occ, tight - "REMP2 SINGLES ENERGY": 0.0, - "REMP2 SAME-SPIN CORRELATION ENERGY": -0.04882718129882, # occ, tight - "LCCD CORRELATION ENERGY": -0.2079585027, # p4n - "LCCD SINGLES ENERGY": 0.0, - "LCCD SAME-SPIN CORRELATION ENERGY": -0.047635656759, # fnocc - "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002535502057, 0.0, 0.0, -0.002535502057]).reshape((-1, 3)), - "LCCSD CORRELATION ENERGY": -0.2087915976, # p4n - "LCCSD SINGLES ENERGY": 0.0, - "LCCSD SAME-SPIN CORRELATION ENERGY": -0.047754723454, # fnocc - "CEPA(1) CORRELATION ENERGY": -0.2064021969, # fnocc - "CEPA(1) SINGLES ENERGY": 0.0, - "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.0473671686, # fnocc - "CEPA(3) CORRELATION ENERGY": -0.2047660232, # fnocc - "CEPA(3) SINGLES ENERGY": 0.0, - "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.0470742732, # fnocc - "ACPF CORRELATION ENERGY": -0.2065398048, # fnocc - "ACPF SINGLES ENERGY": 0.0, - "ACPF SAME-SPIN CORRELATION ENERGY": -0.0473955636, # fnocc - "AQCC CORRELATION ENERGY": -0.2046960774, # fnocc - "AQCC SINGLES ENERGY": 0.0, - "AQCC SAME-SPIN CORRELATION ENERGY": -0.0470964567, # fnocc - "CCD CORRELATION ENERGY": -0.20622552201818, # vcc - "CCD SINGLES ENERGY": 0.0, - "CCD SAME-SPIN CORRELATION ENERGY": -0.04781602, # vcc - "CCD TOTAL GRADIENT": np.array([[0.0, 0.0, 0.0011776783], [0.0, 0.0, -0.0011776783]]), # vcc - "BCCD CORRELATION ENERGY": -0.20667693, # ccenergy only - "CC2 CORRELATION ENERGY": -0.2023633612, # ccenergy - "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 - [0.0, 0.0, 0.004483211, 0.0, 0.0, -0.004483211] - ).reshape((-1, 3)), - "CCSD CORRELATION ENERGY": -0.2068152041, - "CCSD SINGLES ENERGY": 0.0, - "CCSD SAME-SPIN CORRELATION ENERGY": -0.0478712079, + ).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, - 0.002335204281, + 0.0334198032, 0.0, + 0.0725035663, + -0.0396998155, + 0.0000000000, + -0.0725035663, + -0.0396998155, + 0.0352369421, + 0.0000000000, + 0.0229899139, + -0.0352369421, 0.0, - -0.002335204281, - ] - ).reshape((-1, 3)), - "CCSD TOTAL HESSIAN": np.array( # vcc - [ - [-0.00134759, 0.0, 0.0, 0.00134759, 0.0, 0.0], - [0.0, -0.00134759, 0.0, 0.0, 0.00134759, 0.0], - [0.0, 0.0, 0.63866268, 0.0, 0.0, -0.63866268], - [0.00134759, 0.0, 0.0, -0.00134759, 0.0, 0.0], - [0.0, 0.00134759, 0.0, 0.0, -0.00134759, 0.0], - [0.0, 0.0, -0.63866268, 0.0, 0.0, 0.63866268], + 0.0229899139, ] - ), - "T(CCSD) CORRECTION ENERGY": -0.002040855770, # vcc - "(T) CORRECTION ENERGY": -0.0019205007159748158, - "CCSD(T) TOTAL GRADIENT": np.array([[0.0, 0.0, 0.00342858327943], [0.0, 0.0, -0.00342858327943]]), # ncc fd - "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd + ).reshape( + (-1, 3) + ), # ccenergy analytic; == findif-5 (cartesian steps) to 4e-08 + "CCSD(T) TOTAL GRADIENT": np.array( [ - [-0.001978535996, 0.0, 0.0, 0.001978535996, 0.0, 0.0], - [0.0, -0.001978535996, 0.0, 0.0, 0.001978535996, 0.0], - [0.0, 0.0, 0.637319868539, 0.0, 0.0, -0.637319868539], - [0.001978535996, 0.0, 0.0, -0.001978535996, 0.0, 0.0], - [0.0, 0.001978535996, 0.0, -0.0, -0.001978535996, 0.0], - [0.0, 0.0, -0.637319868539, 0.0, 0.0, 0.637319868539], + 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, ] - ), - "A-(T) CORRECTION ENERGY": -0.001944208736203, # ncc - "A-CCSD(T) TOTAL GRADIENT": np.array( # ccenergy fd - [[0.00000000000, 0.00000000000, 0.00341625320310], [0.00000000000, 0.00000000000, -0.00341625320310]] - ), - "B(T) CORRECTION ENERGY": -0.00206676, # ccenergy only - "CC3 CORRELATION ENERGY": -0.208823404506030, # ccenergy - "CCSDT-1A CORRELATION ENERGY": -0.208822533905, # ecc - "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR - [[0.0, 0.0, 0.00350581687383], [0.0, 0.0, -0.00350581687383]] - ), - "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc + ).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": -0.253473389029, # occ + "MP2 SINGLES ENERGY": 0.000000000000, # occ + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067268417236, # occ + "MP2 TOTAL GRADIENT": np.array( [ - [-2.02328225e-03, 1.66833702e-08, 2.17609176e-08, 2.02328225e-03, -1.66833702e-08, -2.17609176e-08], - [1.66833702e-08, -2.02328515e-03, 1.74087341e-08, -1.66833702e-08, 2.02328515e-03, -1.74087341e-08], - [2.17609176e-08, 1.74087341e-08, 6.37250530e-01, -2.17609176e-08, -1.74087341e-08, -6.37250530e-01], - [2.02328225e-03, -1.66833702e-08, -2.17609176e-08, -2.02328225e-03, 1.66833702e-08, 2.17609176e-08], - [-1.66833702e-08, 2.02328515e-03, -1.74087341e-08, 1.66833702e-08, -2.02328515e-03, 1.74087341e-08], - [-2.17609176e-08, -1.74087341e-08, -6.37250530e-01, 2.17609176e-08, 1.74087341e-08, 6.37250530e-01], + 0.0000000000, + 0.0, + -0.0209690753, + 0.0000000000, + 0.0000000000, + 0.0165806833, + 0.0000000000, + -0.0038751438, + 0.0021941960, + 0.0, + 0.0038751438, + 0.0021941960, ] - ), - "CCSDT-1B CORRELATION ENERGY": -0.208825939324, # ecc - "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR - [[0.0, 0.0, 0.00350694748535], [0.0, 0.0, -0.00350694748535]] - ), - "CCSDT-2 CORRELATION ENERGY": -0.208693156430, # ecc - "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fc STAR - [[0.0, 0.0, 0.00345167960987], [0.0, 0.0, -0.00345167960987]] - ), - "CCSDT-3 CORRELATION ENERGY": -0.20869193974177, # vcc - "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR - [[0.0, 0.0, 0.00344911055208], [0.0, 0.0, -0.00344911055208]] - ), - "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc + ).reshape( + (-1, 3) + ), # occ analytic; == findif-5 (cartesian steps) + "MP2 TOTAL HESSIAN": np.array( # occ findif-5 of analytic grads [ - [-0.001990549473, 0.0, 0.0, 0.001990549473, -0.0, -0.0], - [0.0, -0.001990539318, 0.0, -0.0, 0.001990539318, -0.0], - [0.0, 0.0, 0.637308538355, -0.0, -0.0, -0.637308538355], - [0.001990549473, -0.0, -0.0, -0.001990549473, 0.0, 0.0], - [-0.0, 0.001990539318, -0.0, 0.0, -0.001990539318, 0.0], - [-0.0, -0.0, -0.637308538355, 0.0, 0.0, 0.637308538355], - ] + -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 + }, + }, + { + "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": -0.284022116037, # 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 + }, + }, + { + "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": -0.259654451976, # 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 >>> + { + "meta": { + "system": "hf", + "basis": "cc-pvdz", + "scf_type": "pk", + "reference": "rhf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, + "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, + "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, + "MP2 CORRELATION ENERGY": -0.201627516796, + "MP2 SINGLES ENERGY": 0.0, + "MP2 SAME-SPIN CORRELATION ENERGY": -0.0534895025483176, + "MP2 TOTAL GRADIENT": np.array( + [ # fnocc findif-5 fc pk+conv + 0.00000000000000, + 0.00000000000000, + 0.00317450456474, + 0.00000000000000, + 0.00000000000000, + -0.00317450456474, + ] + ).reshape((-1, 3)), + "MP2 TOTAL HESSIAN": np.array( # cfour + [ + [-0.00183193, 0.0, 0.0, 0.00183193, 0.0, 0.0], + [0.0, -0.00183193, 0.0, 0.0, 0.00183193, 0.0], + [0.0, 0.0, 0.64212587, 0.0, 0.0, -0.64212587], + [0.00183193, 0.0, 0.0, -0.00183193, 0.0, 0.0], + [0.0, 0.00183193, 0.0, 0.0, -0.00183193, 0.0], + [0.0, 0.0, -0.64212587, 0.0, 0.0, 0.64212587], + ] + ), + "MP3 CORRELATION ENERGY": -0.20453611, # fnocc + "MP3 SINGLES ENERGY": 0.0, + "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918710, # fnocc + "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000579954803, 0.0, 0.0, 0.000579954803]).reshape((-1, 3)), + "MP4(SDQ) CORRELATION ENERGY": -0.20670909, # vcc + "MP4(T) CORRECTION ENERGY": -0.002027930587, # vcc + "CISD CORRELATION ENERGY": -0.20039201434963, # vcc + "QCISD CORRELATION ENERGY": -0.20699674383631, # vcc + "QCISD(T) CORRECTION ENERGY": -0.00180789, # vcc + "FCI CORRELATION ENERGY": -0.2092292951, # detci + "REMP2 CORRELATION ENERGY": -0.20642733451785, # occ, tight + "REMP2 SINGLES ENERGY": 0.0, + "REMP2 SAME-SPIN CORRELATION ENERGY": -0.04882718129882, # occ, tight + "LCCD CORRELATION ENERGY": -0.2079585027, # p4n + "LCCD SINGLES ENERGY": 0.0, + "LCCD SAME-SPIN CORRELATION ENERGY": -0.047635656759, # fnocc + "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002535502057, 0.0, 0.0, -0.002535502057]).reshape((-1, 3)), + "LCCSD CORRELATION ENERGY": -0.2087915976, # p4n + "LCCSD SINGLES ENERGY": 0.0, + "LCCSD SAME-SPIN CORRELATION ENERGY": -0.047754723454, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.2064021969, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.0473671686, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.2047660232, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.0470742732, # fnocc + "ACPF CORRELATION ENERGY": -0.2065398048, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.0473955636, # fnocc + "AQCC CORRELATION ENERGY": -0.2046960774, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.0470964567, # fnocc + "CCD CORRELATION ENERGY": -0.20622552201818, # vcc + "CCD SINGLES ENERGY": 0.0, + "CCD SAME-SPIN CORRELATION ENERGY": -0.04781602, # vcc + "CCD TOTAL GRADIENT": np.array([[0.0, 0.0, 0.0011776783], [0.0, 0.0, -0.0011776783]]), # vcc + "BCCD CORRELATION ENERGY": -0.20667693, # ccenergy only + "CC2 CORRELATION ENERGY": -0.2023633612, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.004483211, 0.0, 0.0, -0.004483211] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.2068152041, + "CCSD SINGLES ENERGY": 0.0, + "CCSD SAME-SPIN CORRELATION ENERGY": -0.0478712079, + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0, + 0.002335204281, + 0.0, + 0.0, + -0.002335204281, + ] + ).reshape((-1, 3)), + "CCSD TOTAL HESSIAN": np.array( # vcc + [ + [-0.00134759, 0.0, 0.0, 0.00134759, 0.0, 0.0], + [0.0, -0.00134759, 0.0, 0.0, 0.00134759, 0.0], + [0.0, 0.0, 0.63866268, 0.0, 0.0, -0.63866268], + [0.00134759, 0.0, 0.0, -0.00134759, 0.0, 0.0], + [0.0, 0.00134759, 0.0, 0.0, -0.00134759, 0.0], + [0.0, 0.0, -0.63866268, 0.0, 0.0, 0.63866268], + ] + ), + "T(CCSD) CORRECTION ENERGY": -0.002040855770, # vcc + "(T) CORRECTION ENERGY": -0.0019205007159748158, + "CCSD(T) TOTAL GRADIENT": np.array([[0.0, 0.0, 0.00342858327943], [0.0, 0.0, -0.00342858327943]]), # ncc fd + "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd + [ + [-0.001978535996, 0.0, 0.0, 0.001978535996, 0.0, 0.0], + [0.0, -0.001978535996, 0.0, 0.0, 0.001978535996, 0.0], + [0.0, 0.0, 0.637319868539, 0.0, 0.0, -0.637319868539], + [0.001978535996, 0.0, 0.0, -0.001978535996, 0.0, 0.0], + [0.0, 0.001978535996, 0.0, -0.0, -0.001978535996, 0.0], + [0.0, 0.0, -0.637319868539, 0.0, 0.0, 0.637319868539], + ] + ), + "A-(T) CORRECTION ENERGY": -0.001944208736203, # ncc + "A-CCSD(T) TOTAL GRADIENT": np.array( # ccenergy fd + [[0.00000000000, 0.00000000000, 0.00341625320310], [0.00000000000, 0.00000000000, -0.00341625320310]] + ), + "B(T) CORRECTION ENERGY": -0.00206676, # ccenergy only + "CC3 CORRELATION ENERGY": -0.208823404506030, # ccenergy + "CCSDT-1A CORRELATION ENERGY": -0.208822533905, # ecc + "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR + [[0.0, 0.0, 0.00350581687383], [0.0, 0.0, -0.00350581687383]] + ), + "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc + [ + [-2.02328225e-03, 1.66833702e-08, 2.17609176e-08, 2.02328225e-03, -1.66833702e-08, -2.17609176e-08], + [1.66833702e-08, -2.02328515e-03, 1.74087341e-08, -1.66833702e-08, 2.02328515e-03, -1.74087341e-08], + [2.17609176e-08, 1.74087341e-08, 6.37250530e-01, -2.17609176e-08, -1.74087341e-08, -6.37250530e-01], + [2.02328225e-03, -1.66833702e-08, -2.17609176e-08, -2.02328225e-03, 1.66833702e-08, 2.17609176e-08], + [-1.66833702e-08, 2.02328515e-03, -1.74087341e-08, 1.66833702e-08, -2.02328515e-03, 1.74087341e-08], + [-2.17609176e-08, -1.74087341e-08, -6.37250530e-01, 2.17609176e-08, 1.74087341e-08, 6.37250530e-01], + ] + ), + "CCSDT-1B CORRELATION ENERGY": -0.208825939324, # ecc + "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR + [[0.0, 0.0, 0.00350694748535], [0.0, 0.0, -0.00350694748535]] + ), + "CCSDT-2 CORRELATION ENERGY": -0.208693156430, # ecc + "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fc STAR + [[0.0, 0.0, 0.00345167960987], [0.0, 0.0, -0.00345167960987]] + ), + "CCSDT-3 CORRELATION ENERGY": -0.20869193974177, # vcc + "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR + [[0.0, 0.0, 0.00344911055208], [0.0, 0.0, -0.00344911055208]] + ), + "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc + [ + [-0.001990549473, 0.0, 0.0, 0.001990549473, -0.0, -0.0], + [0.0, -0.001990539318, 0.0, -0.0, 0.001990539318, -0.0], + [0.0, 0.0, 0.637308538355, -0.0, -0.0, -0.637308538355], + [0.001990549473, -0.0, -0.0, -0.001990549473, 0.0, 0.0], + [-0.0, 0.001990539318, -0.0, 0.0, -0.001990539318, 0.0], + [-0.0, -0.0, -0.637308538355, 0.0, 0.0, 0.637308538355], + ] ), "CCSDT CORRELATION ENERGY": -0.208825198347707, # ncc "CCSDT TOTAL GRADIENT": np.array( @@ -9424,6 +10203,266 @@ # "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": -0.409480254438, # 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) + "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) + }, + }, + { + "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": -0.235814339865, # 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) + "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) + }, + }, + { + "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": -0.267302026940, # 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) + }, + }, + { + "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": -0.241949480040, # 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 >>> { "meta": { @@ -10182,6 +11221,86 @@ # "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": -0.442771938122, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.128004499505, # dfmp2 + "CCSD CORRELATION ENERGY": -0.462769960926, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.017713223458, # 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": -0.253421622984, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067323857045, # dfmp2 + "CCSD CORRELATION ENERGY": -0.278820403664, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.007185827492, # 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": -0.259598745674, # dfmp2 + "MP2 SINGLES ENERGY": -0.002850406144, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.067568377238, # dfmp2 + }, + }, # <<< CONV-FC-DF >>> { "meta": { @@ -10389,43 +11508,126 @@ "sdsc": "sc", }, "data": { - "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, - "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, - "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, - "MP2 CORRELATION ENERGY": -0.05937514348825628, - "MP2 SINGLES ENERGY": -0.0006883686516107368, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.0018536363586657242, - "LCCD CORRELATION ENERGY": -0.0824786458, # p4n - # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), - # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), + "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, + "MP2 CORRELATION ENERGY": -0.05937514348825628, + "MP2 SINGLES ENERGY": -0.0006883686516107368, + "MP2 SAME-SPIN CORRELATION ENERGY": -0.0018536363586657242, + "LCCD CORRELATION ENERGY": -0.0824786458, # p4n + # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "aug-cc-pvdz", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, + "MP2 CORRELATION ENERGY": -0.15701209, + "MP2 SINGLES ENERGY": -0.00280600, + "MP2 SAME-SPIN CORRELATION ENERGY": -0.03469422, + "LCCD CORRELATION ENERGY": -0.1770018748, # p4n + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "cfour-qz2p", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "df", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, + "MP2 CORRELATION ENERGY": -0.17610830, + "MP2 SINGLES ENERGY": -0.00294339, + "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837541, + "LCCD CORRELATION ENERGY": -0.1939912613, # p4n + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "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": -0.409525944904, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.117750347201, # dfmp2 + "CCSD CORRELATION ENERGY": -0.431543180665, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.016901223102, # 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": -0.235762580612, # dfmp2 + "MP2 SINGLES ENERGY": -0.000000000000, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.061924753503, # dfmp2 + "CCSD CORRELATION ENERGY": -0.262126615857, # dfocc + "CCSD SINGLES ENERGY": 0.000000000000, # dfocc + "(T) CORRECTION ENERGY": -0.006790242048, # dfocc }, }, { "meta": { - "system": "nh2", - "basis": "aug-cc-pvdz", + "system": "ch2i", + "basis": "def2-svp", "scf_type": "pk", "reference": "rohf", "fcae": "fc", "corl_type": "df", - "sdsc": "sc", + "sdsc": "sd", }, "data": { - "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, - "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, - "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, - "MP2 CORRELATION ENERGY": -0.15701209, - "MP2 SINGLES ENERGY": -0.00280600, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.03469422, - "LCCD CORRELATION ENERGY": -0.1770018748, # p4n - # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), - # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 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, }, }, { "meta": { - "system": "nh2", - "basis": "cfour-qz2p", + "system": "ch2i", + "basis": "def2-svp", "scf_type": "pk", "reference": "rohf", "fcae": "fc", @@ -10433,15 +11635,12 @@ "sdsc": "sc", }, "data": { - "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, - "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, - "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, - "MP2 CORRELATION ENERGY": -0.17610830, - "MP2 SINGLES ENERGY": -0.00294339, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837541, - "LCCD CORRELATION ENERGY": -0.1939912613, # p4n - # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), - # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 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": -0.241893781626, # dfmp2 + "MP2 SINGLES ENERGY": -0.002823420539, # dfmp2 + "MP2 SAME-SPIN CORRELATION ENERGY": -0.062159570290, # dfmp2 }, }, # <<< CD-AE-CD >>> @@ -14814,6 +16013,222 @@ # "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": -0.442746582805, # 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) + "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 + }, + }, + { + "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": -0.253402501001, # 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) + "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 + }, + }, + { + "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": -0.259579710030, # 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 >>> { "meta": { @@ -16319,6 +17734,222 @@ # "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": -0.409500857280, # 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) + "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 + }, + }, + { + "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": -0.235743632281, # 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) + "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 + }, + }, + { + "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": -0.241874913237, # 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 >>> # <<< lopsided DF-FC-CONV >>> {