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About the Questions category
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0
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513
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July 1, 2020
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SCF failed to converge
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8
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179
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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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173
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April 17, 2024
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Optimization energies in IQmol
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2
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18
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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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29
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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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26
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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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49
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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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40
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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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132
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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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60
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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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156
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April 4, 2024
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Error in RAS-3SF
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0
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42
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April 3, 2024
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Nonadiabatic coupling calculations
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2
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66
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April 3, 2024
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Increasing threshold for oscillator strength
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1
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66
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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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IQmol: Bond length & angle information
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2
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68
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March 28, 2024
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Errors with Hirshfeld analysis
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10
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114
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March 26, 2024
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Overtones and Combination tones
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4
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122
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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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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
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4
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69
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March 23, 2024
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Gibbs energy calculation
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9
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713
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March 21, 2024
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CCMAN2 Alpha in .fchk file
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0
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72
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March 19, 2024
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Unfamiliar error in serial run
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13
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146
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March 18, 2024
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Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
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3
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83
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March 15, 2024
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Tozer's Lambda diagnostic for CT states
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3
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98
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March 11, 2024
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COSMO + oc correction
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3
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93
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March 9, 2024
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