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RAS-2SF calculations for different states
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|
4
|
563
|
June 7, 2024
|
|
The combination of Non-Local Correlation with other functionals
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|
5
|
432
|
June 7, 2024
|
|
Plotting electrostatic potentials
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8
|
1263
|
June 6, 2024
|
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Calculating Intramolecular interactions
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3
|
417
|
June 1, 2024
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
|
589
|
June 1, 2024
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CDFT + NCI Plots
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1
|
370
|
May 31, 2024
|
|
G-tensor calcultion
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1
|
376
|
May 28, 2024
|
|
Problematic description in SolventName
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|
1
|
394
|
May 26, 2024
|
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Scf convergence issue
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9
|
1517
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
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3
|
384
|
May 24, 2024
|
|
Error in FSM method
|
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3
|
306
|
May 23, 2024
|
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Nonadiabatic Coupling using SF-TDDFT method
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|
2
|
441
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
|
2
|
430
|
May 19, 2024
|
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ALMO-EDA with user-defined basis
|
|
1
|
494
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
700
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
350
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
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3
|
422
|
May 16, 2024
|
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Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
485
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
631
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
428
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
379
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
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|
7
|
532
|
May 2, 2024
|
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ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
449
|
April 30, 2024
|
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Proton transfer in a Donor-Acceptor system
|
|
1
|
381
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
694
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
742
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
642
|
April 28, 2024
|
|
CPSCF failed to converge
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|
2
|
477
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
915
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
439
|
April 23, 2024
|