|
Relax PES scan in Q chem
|
|
9
|
630
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
575
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
986
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
583
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
641
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
742
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
592
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
582
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
508
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
738
|
December 4, 2024
|
|
Generating spectra from snapshots
|
|
3
|
755
|
December 3, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
833
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
751
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
584
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
556
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
1104
|
November 26, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
776
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
776
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
546
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
573
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
874
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
838
|
November 21, 2024
|
|
CASSCF Optimization?
|
|
3
|
626
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
479
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
540
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
668
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
494
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
910
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
755
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
480
|
November 1, 2024
|