|
Non-adiabatic coupling in EOM-CCSD
|
|
3
|
521
|
May 24, 2024
|
|
Error in FSM method
|
|
3
|
430
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
|
|
2
|
563
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
|
2
|
607
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
|
|
1
|
720
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
837
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
427
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
572
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
684
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
761
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
554
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
526
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
767
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
604
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
512
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
1042
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
1049
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
1098
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
689
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
1319
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
628
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
581
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
786
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
1131
|
April 17, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
924
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
857
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
478
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
569
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
641
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
638
|
April 9, 2024
|