|
Constrained geometry optimization does not converge
|
|
2
|
1212
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
658
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
631
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
1298
|
November 26, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
903
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
867
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
616
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
687
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
988
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
950
|
November 21, 2024
|
|
CASSCF Optimization?
|
|
3
|
708
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
550
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
631
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
811
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
561
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
1052
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
838
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
554
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
1100
|
November 3, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
2241
|
November 1, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
551
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
573
|
October 29, 2024
|
|
TS search without exact hessian
|
|
5
|
970
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
825
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
455
|
October 25, 2024
|
|
Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
|
|
0
|
939
|
October 24, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
1246
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
928
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
840
|
October 16, 2024
|
|
Q chem software
|
|
3
|
1092
|
October 10, 2024
|