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Freq calculation in QChem not ending
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1
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904
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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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1410
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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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1483
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July 6, 2023
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Write cubefiles from different calculations on the same grid
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5
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1014
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July 6, 2023
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SCF failed to converge in CDFT
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3
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1852
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July 6, 2023
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Restarting SCF starts SCF all over again
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3
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872
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July 6, 2023
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Error in X-HCFF and CPCM calculations
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1
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808
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July 6, 2023
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Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
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0
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613
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July 6, 2023
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Mistake in CDFT
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9
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1578
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July 5, 2023
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Ras_nfrag_sets option
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0
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807
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July 4, 2023
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MECP using SA-SF-DFT
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3
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1229
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July 3, 2023
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Error in FED method
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8
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1125
|
June 29, 2023
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When calculating the CI between S0 and T1, the following error occurs
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2
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1009
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June 29, 2023
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CDFT-charge calculations:
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5
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1037
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June 28, 2023
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Error when calculate dimer states
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3
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900
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June 28, 2023
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Facing problem in spin contamination
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3
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1578
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June 28, 2023
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Excited state method to reach conical intersection
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5
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1518
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June 28, 2023
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SCF and Total energy in Solvation - confusion
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5
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1288
|
June 25, 2023
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Optimize charge
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1
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806
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June 24, 2023
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PES using SF-TDDFT
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1
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764
|
June 24, 2023
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ADC(2) excited energy Davidson not converge
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2
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849
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June 22, 2023
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What is the differences between ccman and ccman2?
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8
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1446
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June 21, 2023
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G-Tensor and Hyperfine results not printing
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3
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1150
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June 21, 2023
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Geometery optimization problem at SF-TDDFT
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1
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849
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June 20, 2023
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Qchem fatal error when calculating NMR
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6
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1208
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June 20, 2023
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Simulation of emission spectra
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5
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4027
|
June 19, 2023
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How to get vertical excitation energy S0 to S1 using SF-TDDFT?
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5
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2586
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June 18, 2023
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Visualizing output containing ghost atoms
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5
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1371
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June 13, 2023
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How to account for Spin Contamination
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2
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1560
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June 13, 2023
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Error in NAC calculation "Not enough PEs in MemFok"
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3
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998
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June 13, 2023
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