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Can Q-chem calculate vibrational circular dichroism?
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3
|
616
|
July 13, 2023
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Can qchem calculate the vibrational circular dichroism (VCD)?
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1
|
933
|
July 12, 2023
|
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Segmentation fault and Aborted
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11
|
2044
|
July 12, 2023
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Mechanical Force
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1
|
543
|
July 11, 2023
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Optimise in the Presence of an Electric Field
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3
|
785
|
July 11, 2023
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Facing issue in optimization
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7
|
1036
|
July 11, 2023
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Setting up Runtime Environment
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0
|
736
|
July 11, 2023
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Freq calculation in QChem not ending
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1
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786
|
July 9, 2023
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How to get oscillator strength from a cc2 calculation?
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1
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1244
|
July 6, 2023
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How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
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1
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1281
|
July 6, 2023
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Write cubefiles from different calculations on the same grid
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5
|
867
|
July 6, 2023
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SCF failed to converge in CDFT
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3
|
1647
|
July 6, 2023
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Restarting SCF starts SCF all over again
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3
|
725
|
July 6, 2023
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Error in X-HCFF and CPCM calculations
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1
|
721
|
July 6, 2023
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Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
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0
|
520
|
July 6, 2023
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|
Mistake in CDFT
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9
|
1237
|
July 5, 2023
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Ras_nfrag_sets option
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0
|
697
|
July 4, 2023
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|
MECP using SA-SF-DFT
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3
|
996
|
July 3, 2023
|
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Error in FED method
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8
|
880
|
June 29, 2023
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When calculating the CI between S0 and T1, the following error occurs
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2
|
862
|
June 29, 2023
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|
CDFT-charge calculations:
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5
|
870
|
June 28, 2023
|
|
Error when calculate dimer states
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3
|
794
|
June 28, 2023
|
|
Facing problem in spin contamination
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3
|
1401
|
June 28, 2023
|
|
Excited state method to reach conical intersection
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|
5
|
1253
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
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|
5
|
1107
|
June 25, 2023
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|
Optimize charge
|
|
1
|
670
|
June 24, 2023
|
|
PES using SF-TDDFT
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|
1
|
647
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
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2
|
720
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
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8
|
1228
|
June 21, 2023
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G-Tensor and Hyperfine results not printing
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3
|
911
|
June 21, 2023
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