|
Optimization is not running
|
|
6
|
512
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
470
|
July 17, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
857
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
471
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
450
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
409
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
719
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
1128
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
374
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
513
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
617
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
509
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
523
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
920
|
July 6, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
925
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
504
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
1159
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
457
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
479
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
|
|
0
|
356
|
July 6, 2023
|
|
Mistake in CDFT
|
|
9
|
752
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
494
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
581
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
560
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
539
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
547
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
577
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
811
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
727
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
648
|
June 25, 2023
|