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Segmentation fault in State specific PCM/TDDFT
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|
3
|
628
|
July 6, 2024
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EFP related query
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1
|
403
|
July 4, 2024
|
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Amplitude of molecular orbitals
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2
|
1197
|
July 3, 2024
|
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Read in hessian for irc jobs
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3
|
636
|
June 28, 2024
|
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Quasiclassical MD
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6
|
741
|
June 27, 2024
|
|
ASCI+PT2 Problem
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6
|
875
|
June 23, 2024
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Population analysis of HF & CCSD
|
|
5
|
861
|
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
|
993
|
June 22, 2024
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Timings for fno
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3
|
660
|
June 21, 2024
|
|
EFP-EFP polarization damping result in polarization blow-up
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4
|
651
|
June 20, 2024
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SSinAO exceeds the full AO span, which should be impossible
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|
5
|
679
|
June 18, 2024
|
|
Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
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|
1
|
905
|
June 17, 2024
|
|
SCF Convergence Tips for High-Energy BOMD Jobs?
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|
3
|
1653
|
June 15, 2024
|
|
Diabatic coupling constant using fragment charge difference method
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3
|
871
|
June 14, 2024
|
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Problem with ROKS geometry optimization
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|
4
|
750
|
June 14, 2024
|
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IRC in Z-matrix coordinates
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1
|
658
|
June 11, 2024
|
|
Calculation of circular dichroism (CD)
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1
|
668
|
June 9, 2024
|
|
RAS-2SF calculations for different states
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4
|
893
|
June 7, 2024
|
|
The combination of Non-Local Correlation with other functionals
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|
5
|
645
|
June 7, 2024
|
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Plotting electrostatic potentials
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8
|
2974
|
June 6, 2024
|
|
Calculating Intramolecular interactions
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|
3
|
746
|
June 1, 2024
|
|
How to compute SOC between reference and SF states with SF-TDDFT?
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3
|
984
|
June 1, 2024
|
|
CDFT + NCI Plots
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|
1
|
592
|
May 31, 2024
|
|
G-tensor calcultion
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|
1
|
661
|
May 28, 2024
|
|
Problematic description in SolventName
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|
1
|
606
|
May 26, 2024
|
|
Scf convergence issue
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|
9
|
3111
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
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|
3
|
622
|
May 24, 2024
|
|
Error in FSM method
|
|
3
|
527
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
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|
2
|
653
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
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|
2
|
697
|
May 19, 2024
|