|
The combination of Non-Local Correlation with other functionals
|
|
5
|
649
|
June 7, 2024
|
|
Plotting electrostatic potentials
|
|
8
|
3062
|
June 6, 2024
|
|
Calculating Intramolecular interactions
|
|
3
|
757
|
June 1, 2024
|
|
How to compute SOC between reference and SF states with SF-TDDFT?
|
|
3
|
1004
|
June 1, 2024
|
|
CDFT + NCI Plots
|
|
1
|
596
|
May 31, 2024
|
|
G-tensor calcultion
|
|
1
|
674
|
May 28, 2024
|
|
Problematic description in SolventName
|
|
1
|
615
|
May 26, 2024
|
|
Scf convergence issue
|
|
9
|
3201
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
|
|
3
|
627
|
May 24, 2024
|
|
Error in FSM method
|
|
3
|
533
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
|
|
2
|
661
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
|
2
|
704
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
|
|
1
|
874
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
1013
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
469
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
668
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
810
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
883
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
660
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
625
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
940
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
722
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
598
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
1396
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
1254
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
1319
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
853
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
1585
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
791
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
688
|
April 23, 2024
|