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RAS-2SF calculations for different states
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4
|
564
|
June 7, 2024
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The combination of Non-Local Correlation with other functionals
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5
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433
|
June 7, 2024
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Plotting electrostatic potentials
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8
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1266
|
June 6, 2024
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Calculating Intramolecular interactions
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3
|
418
|
June 1, 2024
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
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591
|
June 1, 2024
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CDFT + NCI Plots
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1
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371
|
May 31, 2024
|
|
G-tensor calcultion
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1
|
377
|
May 28, 2024
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Problematic description in SolventName
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1
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395
|
May 26, 2024
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Scf convergence issue
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9
|
1519
|
May 27, 2024
|
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Non-adiabatic coupling in EOM-CCSD
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3
|
385
|
May 24, 2024
|
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Error in FSM method
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3
|
307
|
May 23, 2024
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Nonadiabatic Coupling using SF-TDDFT method
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2
|
442
|
May 20, 2024
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|
Error while running an excited state frequency job calculation using the TDDFT method
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2
|
431
|
May 19, 2024
|
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ALMO-EDA with user-defined basis
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1
|
495
|
May 16, 2024
|
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EDA 2 calculation not converging
|
|
6
|
701
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
350
|
May 17, 2024
|
|
SMD/SM12 solvation model
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3
|
423
|
May 16, 2024
|
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Simulate UV-Vis spectra using SF-TDDFT
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5
|
486
|
May 15, 2024
|
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Asci / active size
|
|
2
|
632
|
May 14, 2024
|
|
FNO along with single prec
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|
3
|
429
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
380
|
May 10, 2024
|
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How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
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|
7
|
534
|
May 2, 2024
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ELF Keyword EXCHANGE is uninitialized in rem vector
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|
5
|
451
|
April 30, 2024
|
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Proton transfer in a Donor-Acceptor system
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1
|
382
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
695
|
April 30, 2024
|
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Binding Energy Calculation Using CCSD(T) and EOM-CCSD
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|
4
|
742
|
April 29, 2024
|
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Wrong scf solution in the presence of effective fragments
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|
13
|
643
|
April 28, 2024
|
|
CPSCF failed to converge
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2
|
479
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
916
|
April 25, 2024
|
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wB97M-V for excited states
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|
4
|
441
|
April 23, 2024
|