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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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862
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April 2, 2024
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Increasing threshold for oscillator strength
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1
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926
|
March 30, 2024
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Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
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7
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1402
|
March 29, 2024
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How to run DEA-CCSD calculations
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5
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1194
|
March 28, 2024
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Screened range separation hybrid
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4
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1267
|
March 28, 2024
|
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IQmol: Bond length & angle information
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2
|
847
|
March 28, 2024
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Errors with Hirshfeld analysis
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10
|
2392
|
March 26, 2024
|
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Overtones and Combination tones
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4
|
1186
|
March 26, 2024
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T1 Diagnostic for Coupled-Cluster method
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6
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5201
|
March 24, 2024
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LR-PCM for TDDFT
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2
|
930
|
March 24, 2024
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
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4
|
1176
|
March 23, 2024
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Gibbs energy calculation
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9
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3567
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March 21, 2024
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CCMAN2 Alpha in .fchk file
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0
|
898
|
March 19, 2024
|
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Unfamiliar error in serial run
|
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13
|
1648
|
March 18, 2024
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Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
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3
|
858
|
March 15, 2024
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Tozer's Lambda diagnostic for CT states
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3
|
1221
|
March 11, 2024
|
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COSMO + oc correction
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3
|
784
|
March 9, 2024
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OPA spectra calculation with VG approximation
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3
|
698
|
March 7, 2024
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Proton transfer in DNA
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0
|
623
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
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7
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4399
|
March 7, 2024
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Constrained DFT - CI
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1
|
605
|
March 6, 2024
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How can I define BASIS2 for metal atoms?
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3
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1108
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March 6, 2024
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Dyson orbital of pyrazine
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6
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1403
|
March 5, 2024
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Imaginary modes, CPCM
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6
|
1574
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March 4, 2024
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SCF failed to converge in RAS-2SF
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3
|
1045
|
March 4, 2024
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fc-CVS EOM-CCSD near-zero transition
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8
|
1581
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March 4, 2024
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Failed to restart to a variational PP job
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7
|
1130
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February 29, 2024
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Simple undergrad teaching tools
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1
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732
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February 27, 2024
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Running calculations with PyQChem
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1
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974
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February 23, 2024
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Excited state optimization and charge transfer stare
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3
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1633
|
February 23, 2024
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