|
Optimization is not running
|
|
6
|
952
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
710
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
699
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
748
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
663
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
982
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
2270
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
572
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
822
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
1091
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
772
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
819
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
1292
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
921
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
763
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
745
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
|
|
0
|
549
|
July 6, 2023
|
|
Mistake in CDFT
|
|
9
|
1358
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
730
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
1090
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
966
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
915
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
933
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
822
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
1463
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
1356
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
1158
|
June 25, 2023
|
|
PES using SF-TDDFT
|
|
1
|
686
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
765
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
1281
|
June 21, 2023
|