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Welcome to Q-Chem Talk
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1
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1145
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July 1, 2020
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Generation of NDOs and queries about NTOs
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10
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113
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December 10, 2023
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CDFT-CI couplings
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1
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15
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December 8, 2023
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Segmentation fault when state anallysis is performed
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1
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21
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December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
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27
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December 8, 2023
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What is included in the optical rotation tensor?
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0
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15
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December 8, 2023
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Charge/Spin combination error CDFT-CI
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2
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31
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December 5, 2023
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Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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3
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26
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December 5, 2023
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Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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9
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88
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November 29, 2023
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Keywords for finding the strength value using SF-TDDFT method
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1
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44
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November 27, 2023
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Facing problem with Imaginary frequency
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4
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88
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November 23, 2023
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Strange errors in batch jobs
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12
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117
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November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
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201
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November 20, 2023
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SMD Solvation Model
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2
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80
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November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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1321
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November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
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1187
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November 17, 2023
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Double hybrid density functional for excited state
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2
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54
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November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
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93
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November 2, 2023
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Could not open file for read/write in NewFileMan
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2
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65
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November 16, 2023
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Optimise in the prescence of an electric field
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1
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47
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November 15, 2023
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How to run again the stopped calculation
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2
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57
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November 14, 2023
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Problem with generating cube density files
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7
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97
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November 14, 2023
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MECP between the T2 and T3 states
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1
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55
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November 14, 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
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71
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November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
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87
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November 13, 2023
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Convergence fails when calculating integrals of charge transfer between more than two molecules
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7
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78
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November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
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66
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November 10, 2023
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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
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9
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208
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November 10, 2023
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How to generate NTO cube files for EOM-EE calculations?
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2
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108
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November 9, 2023
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M06-2X for Li ion
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3
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71
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November 8, 2023
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