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Global density dependent (GDD) tuning procedure
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3
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837
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April 17, 2024
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Finding Max and Min values of avg local ionisation energy from a cube file
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1
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644
|
April 2, 2024
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How to run DEA-CCSD calculations
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5
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868
|
March 28, 2024
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Screened range separation hybrid
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4
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859
|
March 28, 2024
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LR-PCM for TDDFT
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2
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688
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March 24, 2024
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How can I define BASIS2 for metal atoms?
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3
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762
|
March 6, 2024
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Dyson orbital of pyrazine
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6
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1019
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March 5, 2024
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Running calculations with PyQChem
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1
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679
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February 23, 2024
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Slurm Module Instalation
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1
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634
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January 10, 2024
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Latest IQmol from GitHub refuses to compile
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5
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1495
|
January 6, 2024
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QC_MD VIBRATIONAL spectra
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1
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644
|
December 21, 2023
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How to troubleshoot artifical negative frequencies
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5
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1492
|
November 20, 2023
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For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
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1
|
940
|
November 13, 2023
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Feeding ezDyson with DFT orbitals
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0
|
584
|
November 6, 2023
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Printing specific COVPs
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2
|
768
|
October 6, 2023
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Problem with output
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1
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579
|
October 5, 2023
|
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Multiprocessor, gpu and iqmol
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3
|
758
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August 28, 2023
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Parallel Q-Chem Jobs
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2
|
844
|
August 23, 2023
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Error in Q-Chem run part 1
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4
|
830
|
July 31, 2023
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Hardware for running Q-Chem
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0
|
555
|
July 25, 2023
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How to do the vibrational emission spectrum ？
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1
|
658
|
July 22, 2023
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Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
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8
|
1093
|
July 17, 2023
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How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
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1
|
1107
|
July 6, 2023
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SCF failed to converge in CDFT
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3
|
1341
|
July 6, 2023
|
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Optimize charge
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1
|
566
|
June 24, 2023
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Visualizing output containing ghost atoms
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|
5
|
948
|
June 13, 2023
|
|
How to account for Spin Contamination
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|
2
|
812
|
June 13, 2023
|
|
Read Archive file
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|
2
|
777
|
June 6, 2023
|
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Constructing CHARMM input for QM/MM
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3
|
891
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May 19, 2023
|
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How to get oscillator strength EOM-CCSD
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5
|
1261
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May 4, 2023
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