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Welcome to Q-Chem Talk
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1
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628
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July 1, 2020
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Fatal error in newfileman.c
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4
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28
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September 27, 2022
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Periodic Calculations in Q-Chem
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1
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21
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September 26, 2022
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Keep symmetry turn on while defining solvent
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3
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29
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September 26, 2022
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How to output the contributions of the couplings when calculating triplet excitation energy transfer
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0
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18
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September 26, 2022
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Hirshfeld error - end of file
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8
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71
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September 23, 2022
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Splitting position is out of bounds
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1
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21
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September 23, 2022
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NTOs from TDDFT
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7
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34
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September 23, 2022
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How to write the input file to calculate the triplet excited energy transfer
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0
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15
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September 21, 2022
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Triplet energy transfer
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2
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278
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September 21, 2022
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Some Questions about Fragment Excitation Difference
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1
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49
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September 21, 2022
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Force_field_params OPLSAA
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6
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49
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September 19, 2022
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Compute overlap between orbitals in TD-DFT
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7
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79
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September 18, 2022
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Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
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0
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43
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September 15, 2022
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Hessian does not have the desired local structure
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2
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37
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September 14, 2022
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Import Error in transition metal ADC(2) calculation - Help requested
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1
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35
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September 13, 2022
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Warning in CM5/ Hirshfeld population analysis
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1
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41
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September 11, 2022
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64 bit Interface to NBO7
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3
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66
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September 7, 2022
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ROKS Wavefunction Overlap
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2
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72
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September 6, 2022
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Weird Behavior with New Geometry Optimizer
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0
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29
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September 6, 2022
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Freezing String calculation error
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12
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99
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September 5, 2022
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Highlighting atoms at IQmol
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2
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53
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September 5, 2022
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Diabatization based on bonding topology
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1
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36
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September 5, 2022
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MECP optimization with high spin contamination
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1
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66
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September 3, 2022
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XANES of benzene using ECPs
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4
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97
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September 3, 2022
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Huge interaction energies for -O-M(3) complexes
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11
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78
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September 2, 2022
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The error of s2Ints != 0 in Q-Chem calculation
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8
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57
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September 1, 2022
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CHELPG charges not printed
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7
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56
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September 1, 2022
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Strange NBO failure
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2
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44
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August 29, 2022
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How to solve the crash problem of IRC calculation?
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2
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655
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August 29, 2022
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