Issues

ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows
JoshuaSBrown/QC_Tools#66 · opened on Feb 20, 2024
Error while running cal_J for charge transfer calculation ('std::invalid_argument')
JoshuaSBrown/QC_Tools#64 · opened on Nov 6, 2023
Transfer integral calculations on covalently bonded dimers
JoshuaSBrown/QC_Tools#63 · opened on Oct 16, 2023
ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows
JoshuaSBrown/QC_Tools#61 · opened on Feb 27, 2023
1
Electonic coupling of two nonadjacent molecules in a triad
JoshuaSBrown/QC_Tools#59 · opened on Aug 28, 2022
Python
JoshuaSBrown/QC_Tools#58 · opened on Aug 9, 2022
Support for other QC packages
JoshuaSBrown/QC_Tools#54 · opened on Mar 6, 2021
Support for ORCA
JoshuaSBrown/QC_Tools#52 · opened on Apr 25, 2020
1
terminate called after throwing an instance of 'std::invalid_argument' what(): stod
JoshuaSBrown/QC_Tools#23 · opened on Oct 25, 2018
10
terminate called after throwing an instance of 'std::out_of_range'
JoshuaSBrown/QC_Tools#22 · opened on Oct 8, 2018
2
Implement docker functionality for testing different OSs
JoshuaSBrown/QC_Tools#20 · opened on Aug 8, 2018
Parallelize File Reading
JoshuaSBrown/QC_Tools#16 · opened on Jul 16, 2018
Throw Error when two files are loaded using the same flag.
JoshuaSBrown/QC_Tools#15 · opened on Jul 13, 2018
Matrix Class
JoshuaSBrown/QC_Tools#1 · opened on Mar 6, 2018