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Non-adiabatic coupling in EOM-CCSD
|
|
3
|
297
|
May 24, 2024
|
|
Error in FSM method
|
|
3
|
228
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
|
|
2
|
364
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
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2
|
333
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
|
|
1
|
351
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
581
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
289
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
332
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
382
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
529
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
339
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
286
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
375
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
353
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
303
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
546
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
529
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
475
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
364
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
697
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
367
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
341
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
488
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
670
|
April 17, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
447
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
566
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
282
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
319
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
356
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
352
|
April 9, 2024
|