|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
606
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
853
|
December 4, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
988
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
1216
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
659
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
634
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
1300
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
869
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
617
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
690
|
November 26, 2024
|
|
CASSCF Optimization?
|
|
3
|
711
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
552
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
633
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
816
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
562
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
1055
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
842
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
556
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
1103
|
November 3, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
552
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
576
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
826
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
456
|
October 25, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
1249
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
930
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
845
|
October 16, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
763
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
562
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
932
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
645
|
October 6, 2024
|