|
NACs for highly excited states with EOM-CCSD
|
|
3
|
476
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
413
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
624
|
December 4, 2024
|
|
Generating spectra from snapshots
|
|
3
|
649
|
December 3, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
666
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
579
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
490
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
461
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
884
|
November 26, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
668
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
663
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
468
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
467
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
732
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
666
|
November 21, 2024
|
|
CASSCF Optimization?
|
|
3
|
531
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
412
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
451
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
541
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
413
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
710
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
613
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
407
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
813
|
November 3, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
1221
|
November 1, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
390
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
418
|
October 29, 2024
|
|
TS search without exact hessian
|
|
5
|
703
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
538
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
353
|
October 25, 2024
|