|
Write cubefiles from different calculations on the same grid
|
|
5
|
1018
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
874
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
810
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
|
|
0
|
616
|
July 6, 2023
|
|
Mistake in CDFT
|
|
9
|
1582
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
809
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
1233
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
1132
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
1010
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
1040
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
902
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
1581
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
1523
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
1294
|
June 25, 2023
|
|
PES using SF-TDDFT
|
|
1
|
767
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
854
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
1448
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
1152
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
852
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
1210
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
4034
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
2591
|
June 18, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
|
|
3
|
1001
|
June 13, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
902
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
815
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
817
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
|
|
4
|
1187
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
1051
|
June 3, 2023
|
|
Constraints as relations between values
|
|
1
|
701
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
1371
|
June 1, 2023
|