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Welcome to Q-Chem Talk
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1
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1312
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July 1, 2020
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SCF failed to converge
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7
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182
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April 17, 2024
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Global density dependent (GDD) tuning procedure
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3
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48
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April 17, 2024
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Keywords for finding the strength value using SF-TDDFT method
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7
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174
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April 17, 2024
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Optimization energies in IQmol
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2
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19
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April 16, 2024
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Wrong scf solution in the presence of effective fragments
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3
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30
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April 16, 2024
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Is this too little resources
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3
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27
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April 15, 2024
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Qm/mm calculation
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2
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61
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April 9, 2024
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Spin-Orbit coupling with SF-TDDFT
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0
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50
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April 9, 2024
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Potential energy scan with vertical excitations
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1
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41
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April 9, 2024
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XDM fails with user defined basis set in $basis
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7
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133
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April 8, 2024
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Excited state optimization using qm/mm method
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1
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56
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April 6, 2024
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SAPT calculation error
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3
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61
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April 4, 2024
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"NAN Convergence criterion met"
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3
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386
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April 5, 2024
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Q-Chem on Mac/M2 processors
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8
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414
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April 4, 2024
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Unexpected ROKS difference density
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9
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158
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April 4, 2024
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Error in RAS-3SF
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0
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44
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April 3, 2024
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Nonadiabatic coupling calculations
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2
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67
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April 3, 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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51
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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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68
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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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166
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March 29, 2024
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How to run DEA-CCSD calculations
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5
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116
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March 28, 2024
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Screened range separation hybrid
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4
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64
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March 28, 2024
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IQmol: Bond length & angle information
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2
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69
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March 28, 2024
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Errors with Hirshfeld analysis
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10
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116
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March 26, 2024
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Overtones and Combination tones
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4
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126
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March 26, 2024
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T1 Diagnostic for Coupled-Cluster method
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6
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839
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March 24, 2024
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LR-PCM for TDDFT
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2
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60
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March 24, 2024
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
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4
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70
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March 23, 2024
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Gibbs energy calculation
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9
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715
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March 21, 2024
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