|
The combination of Non-Local Correlation with other functionals
|
|
5
|
338
|
June 7, 2024
|
|
Plotting electrostatic potentials
|
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8
|
884
|
June 6, 2024
|
|
Calculating Intramolecular interactions
|
|
3
|
320
|
June 1, 2024
|
|
How to compute SOC between reference and SF states with SF-TDDFT?
|
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3
|
438
|
June 1, 2024
|
|
CDFT + NCI Plots
|
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1
|
281
|
May 31, 2024
|
|
G-tensor calcultion
|
|
1
|
275
|
May 28, 2024
|
|
Problematic description in SolventName
|
|
1
|
312
|
May 26, 2024
|
|
Scf convergence issue
|
|
9
|
1029
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
|
|
3
|
288
|
May 24, 2024
|
|
Error in FSM method
|
|
3
|
223
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
|
|
2
|
360
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
|
2
|
330
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
|
|
1
|
347
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
571
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
287
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
328
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
376
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
526
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
334
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
283
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
356
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
350
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
298
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
541
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
521
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
466
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
359
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
690
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
362
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
338
|
April 23, 2024
|