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Setting up Runtime Environment
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0
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575
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July 11, 2023
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Freq calculation in QChem not ending
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1
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614
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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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1043
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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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1060
|
July 6, 2023
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Write cubefiles from different calculations on the same grid
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5
|
588
|
July 6, 2023
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SCF failed to converge in CDFT
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3
|
1290
|
July 6, 2023
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Restarting SCF starts SCF all over again
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3
|
526
|
July 6, 2023
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Error in X-HCFF and CPCM calculations
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1
|
546
|
July 6, 2023
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Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
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0
|
411
|
July 6, 2023
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Mistake in CDFT
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9
|
889
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July 5, 2023
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Ras_nfrag_sets option
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|
0
|
567
|
July 4, 2023
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MECP using SA-SF-DFT
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3
|
699
|
July 3, 2023
|
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Error in FED method
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8
|
633
|
June 29, 2023
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When calculating the CI between S0 and T1, the following error occurs
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2
|
669
|
June 29, 2023
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|
CDFT-charge calculations:
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|
5
|
629
|
June 28, 2023
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Error when calculate dimer states
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3
|
630
|
June 28, 2023
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Facing problem in spin contamination
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3
|
977
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June 28, 2023
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|
Excited state method to reach conical intersection
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5
|
869
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June 28, 2023
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SCF and Total energy in Solvation - confusion
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5
|
803
|
June 25, 2023
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Optimize charge
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1
|
550
|
June 24, 2023
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PES using SF-TDDFT
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1
|
518
|
June 24, 2023
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ADC(2) excited energy Davidson not converge
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2
|
540
|
June 22, 2023
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What is the differences between ccman and ccman2?
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8
|
857
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June 21, 2023
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G-Tensor and Hyperfine results not printing
|
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3
|
593
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June 21, 2023
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Geometery optimization problem at SF-TDDFT
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|
1
|
523
|
June 20, 2023
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Qchem fatal error when calculating NMR
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6
|
670
|
June 20, 2023
|
|
Simulation of emission spectra
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5
|
2714
|
June 19, 2023
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How to get vertical excitation energy S0 to S1 using SF-TDDFT?
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|
5
|
1471
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June 18, 2023
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Visualizing output containing ghost atoms
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5
|
897
|
June 13, 2023
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How to account for Spin Contamination
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|
2
|
782
|
June 13, 2023
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