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Understanding TDDFT output - transition moment and oscillator strength
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2
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2794
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December 22, 2024
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Relax PES scan in Q chem
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9
|
802
|
December 18, 2024
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Failed to evaluate Schwarz integrals 2
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1
|
707
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December 18, 2024
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Failed to evaluate Schwarz integrals
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9
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1241
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December 17, 2024
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Unexpected high value for coupling in AIFDEM calculation
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7
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743
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December 16, 2024
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ADC(2) fails with libvmm::bad_vm_state
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11
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869
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December 13, 2024
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GDM Line Search Overstep
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2
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895
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December 13, 2024
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Energy inconsistent
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4
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747
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December 6, 2024
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NACs for highly excited states with EOM-CCSD
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3
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894
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December 6, 2024
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How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
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2
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659
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December 6, 2024
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Regarding Convergence in CDFT-CI
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4
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903
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December 4, 2024
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Printing hessian and delocalized internal coordinates
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6
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1070
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December 3, 2024
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Constrained geometry optimization does not converge
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2
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1336
|
December 2, 2024
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CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
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4
|
705
|
December 1, 2024
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Issues with CDFT analytical gradients
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2
|
683
|
November 27, 2024
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Calculating electrostatic potential using "ESPGrid" file
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5
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1376
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November 26, 2024
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QM calculation error
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1
|
917
|
November 26, 2024
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QM/MM calculation error
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3
|
669
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November 26, 2024
|
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Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
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3
|
751
|
November 26, 2024
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CASSCF Optimization?
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3
|
758
|
November 15, 2024
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Qcprog.exe not found
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3
|
589
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November 12, 2024
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TPDM is not correctly computed error
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4
|
694
|
November 8, 2024
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LOWDIN_POPULATION and HF
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6
|
907
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November 7, 2024
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Temperature effect
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1
|
607
|
November 5, 2024
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CDFT: Spin Constraints
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3
|
1120
|
November 4, 2024
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
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4
|
913
|
November 4, 2024
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Molecular Orbitals
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2
|
596
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November 1, 2024
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CHELPG charges for excited EOM-EE-CCSD states
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12
|
1213
|
November 3, 2024
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How to specify multiplicity in input file?
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1
|
585
|
October 31, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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619
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October 29, 2024
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