|
Optimise in the Presence of an Electric Field
|
|
3
|
775
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
1030
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
728
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
782
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
1235
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
852
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
718
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
717
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
|
|
0
|
515
|
July 6, 2023
|
|
Mistake in CDFT
|
|
9
|
1221
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
691
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
979
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
865
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
852
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
860
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
792
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
1386
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
1224
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
1097
|
June 25, 2023
|
|
PES using SF-TDDFT
|
|
1
|
644
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
710
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
1218
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
889
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
693
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
1013
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
3234
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
2013
|
June 18, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
|
|
3
|
854
|
June 13, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
786
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
693
|
June 4, 2023
|