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RAS-2SF calculations for different states
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4
|
615
|
June 7, 2024
|
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The combination of Non-Local Correlation with other functionals
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5
|
470
|
June 7, 2024
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Plotting electrostatic potentials
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8
|
1459
|
June 6, 2024
|
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Calculating Intramolecular interactions
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3
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453
|
June 1, 2024
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
|
641
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June 1, 2024
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CDFT + NCI Plots
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1
|
406
|
May 31, 2024
|
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G-tensor calcultion
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1
|
408
|
May 28, 2024
|
|
Problematic description in SolventName
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1
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424
|
May 26, 2024
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Scf convergence issue
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9
|
1774
|
May 27, 2024
|
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Non-adiabatic coupling in EOM-CCSD
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3
|
432
|
May 24, 2024
|
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Error in FSM method
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3
|
337
|
May 23, 2024
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Nonadiabatic Coupling using SF-TDDFT method
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2
|
477
|
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
|
485
|
May 19, 2024
|
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ALMO-EDA with user-defined basis
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1
|
555
|
May 16, 2024
|
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EDA 2 calculation not converging
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|
6
|
747
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
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4
|
366
|
May 17, 2024
|
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SMD/SM12 solvation model
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3
|
468
|
May 16, 2024
|
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Simulate UV-Vis spectra using SF-TDDFT
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5
|
526
|
May 15, 2024
|
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Asci / active size
|
|
2
|
666
|
May 14, 2024
|
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FNO along with single prec
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|
3
|
460
|
May 11, 2024
|
|
User-defined basis
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2
|
424
|
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
|
582
|
May 2, 2024
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ELF Keyword EXCHANGE is uninitialized in rem vector
|
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5
|
481
|
April 30, 2024
|
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Proton transfer in a Donor-Acceptor system
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|
1
|
412
|
April 30, 2024
|
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Spin-Orbit coupling with SF-TDDFT
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|
6
|
812
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
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4
|
838
|
April 29, 2024
|
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Wrong scf solution in the presence of effective fragments
|
|
13
|
733
|
April 28, 2024
|
|
CPSCF failed to converge
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|
2
|
532
|
April 25, 2024
|
|
Unexpected ROKS difference density
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|
13
|
1010
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
474
|
April 23, 2024
|