|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
612
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
853
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
302
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
433
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
538
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
409
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
415
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
739
|
July 6, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
768
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
401
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
943
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
383
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
411
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
|
|
0
|
306
|
July 6, 2023
|
|
Mistake in CDFT
|
|
9
|
593
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
396
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
445
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
464
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
445
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
455
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
507
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
612
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
577
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
523
|
June 25, 2023
|
|
Optimize charge
|
|
1
|
379
|
June 24, 2023
|
|
PES using SF-TDDFT
|
|
1
|
363
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
387
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
578
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
454
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
352
|
June 20, 2023
|