|
Mistake in CDFT
|
|
9
|
753
|
July 5, 2023
|
|
Ras_nfrag_sets option
|
|
0
|
495
|
July 4, 2023
|
|
MECP using SA-SF-DFT
|
|
3
|
582
|
July 3, 2023
|
|
Error in FED method
|
|
8
|
561
|
June 29, 2023
|
|
When calculating the CI between S0 and T1, the following error occurs
|
|
2
|
541
|
June 29, 2023
|
|
CDFT-charge calculations:
|
|
5
|
548
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
577
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
813
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
730
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
653
|
June 25, 2023
|
|
PES using SF-TDDFT
|
|
1
|
442
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
476
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
757
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
521
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
443
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
596
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
2418
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
1264
|
June 18, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
|
|
3
|
586
|
June 13, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
615
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
493
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
504
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
|
|
4
|
611
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
685
|
June 3, 2023
|
|
Constraints as relations between values
|
|
1
|
380
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
679
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
1506
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
|
|
16
|
1006
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1216
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
|
|
0
|
525
|
May 25, 2023
|