|
Facing issue in optimization
|
|
7
|
391
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
319
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
320
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
527
|
July 6, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
520
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
294
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
715
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
300
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
287
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
|
|
0
|
240
|
July 6, 2023
|
|
Mistake in CDFT
|
|
9
|
456
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
302
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
350
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
335
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
340
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
372
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
363
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
436
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
367
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
414
|
June 25, 2023
|
|
Optimize charge
|
|
1
|
228
|
June 24, 2023
|
|
PES using SF-TDDFT
|
|
1
|
298
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
313
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
463
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
378
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
289
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
345
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
1507
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
693
|
June 18, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
405
|
June 13, 2023
|