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Quasiclassical MD
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6
|
1001
|
June 27, 2024
|
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ASCI+PT2 Problem
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|
6
|
1027
|
June 23, 2024
|
|
Population analysis of HF & CCSD
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|
5
|
1147
|
June 22, 2024
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FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
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11
|
1210
|
June 22, 2024
|
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Timings for fno
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3
|
816
|
June 21, 2024
|
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EFP-EFP polarization damping result in polarization blow-up
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4
|
788
|
June 20, 2024
|
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SSinAO exceeds the full AO span, which should be impossible
|
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5
|
855
|
June 18, 2024
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|
Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
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1
|
1136
|
June 17, 2024
|
|
SCF Convergence Tips for High-Energy BOMD Jobs?
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3
|
1999
|
June 15, 2024
|
|
Diabatic coupling constant using fragment charge difference method
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3
|
1152
|
June 14, 2024
|
|
Problem with ROKS geometry optimization
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4
|
892
|
June 14, 2024
|
|
IRC in Z-matrix coordinates
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|
1
|
810
|
June 11, 2024
|
|
Calculation of circular dichroism (CD)
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1
|
1056
|
June 9, 2024
|
|
RAS-2SF calculations for different states
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4
|
1110
|
June 7, 2024
|
|
The combination of Non-Local Correlation with other functionals
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5
|
795
|
June 7, 2024
|
|
Plotting electrostatic potentials
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8
|
3933
|
June 6, 2024
|
|
Calculating Intramolecular interactions
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3
|
890
|
June 1, 2024
|
|
How to compute SOC between reference and SF states with SF-TDDFT?
|
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3
|
1206
|
June 1, 2024
|
|
CDFT + NCI Plots
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1
|
724
|
May 31, 2024
|
|
G-tensor calcultion
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|
1
|
852
|
May 28, 2024
|
|
Problematic description in SolventName
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1
|
749
|
May 26, 2024
|
|
Scf convergence issue
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|
9
|
3872
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
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3
|
753
|
May 24, 2024
|
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Error in FSM method
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3
|
694
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
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|
2
|
785
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
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|
2
|
811
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
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|
1
|
1135
|
May 16, 2024
|
|
EDA 2 calculation not converging
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|
6
|
1172
|
May 17, 2024
|
|
Q-Chem Webinar 72
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4
|
612
|
May 17, 2024
|
|
SMD/SM12 solvation model
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|
3
|
822
|
May 16, 2024
|