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Understanding TDDFT output - transition moment and oscillator strength
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2
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784
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December 22, 2024
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Relax PES scan in Q chem
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9
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342
|
December 18, 2024
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Failed to evaluate Schwarz integrals 2
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1
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289
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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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523
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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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324
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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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324
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December 13, 2024
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GDM Line Search Overstep
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2
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366
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December 13, 2024
|
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Energy inconsistent
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4
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297
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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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308
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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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283
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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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425
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December 4, 2024
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Generating spectra from snapshots
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3
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354
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December 3, 2024
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Printing hessian and delocalized internal coordinates
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6
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388
|
December 3, 2024
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Constrained geometry optimization does not converge
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2
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337
|
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
|
320
|
December 1, 2024
|
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Issues with CDFT analytical gradients
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2
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288
|
November 27, 2024
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Calculating electrostatic potential using "ESPGrid" file
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5
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473
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November 26, 2024
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Natural orbitals (NOs) in tddft
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1
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325
|
November 26, 2024
|
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QM calculation error
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1
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390
|
November 26, 2024
|
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QM/MM calculation error
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3
|
344
|
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
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295
|
November 26, 2024
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Use existing MOs without new SCF cycle
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2
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353
|
November 22, 2024
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How to set up a "water interaction" optimization calculation?
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1
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333
|
November 21, 2024
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CASSCF Optimization?
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3
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352
|
November 15, 2024
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Qcprog.exe not found
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3
|
280
|
November 12, 2024
|
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TPDM is not correctly computed error
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4
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295
|
November 8, 2024
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LOWDIN_POPULATION and HF
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6
|
341
|
November 7, 2024
|
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Temperature effect
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1
|
283
|
November 5, 2024
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CDFT: Spin Constraints
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3
|
378
|
November 4, 2024
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
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4
|
369
|
November 4, 2024
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