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How to output the contributions of the couplings when calculating triplet excitation energy transfer
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1
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598
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October 11, 2022
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Warning while doing SOC
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2
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789
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October 11, 2022
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Q-Chem fatal error occured while uncontracting the basis set
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7
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777
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October 11, 2022
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Geometry Optimized Structure with 10 imaginary frequencies
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6
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1031
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October 7, 2022
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Problems with Vibronic calculations?
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6
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591
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October 6, 2022
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MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
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1271
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October 6, 2022
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Zeroed out Hessian technique
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2
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830
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September 30, 2022
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Periodic Calculations in Q-Chem
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1
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679
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September 26, 2022
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Keep symmetry turn on while defining solvent
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3
|
606
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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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834
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September 23, 2022
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NTOs from TDDFT
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7
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830
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September 23, 2022
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Triplet energy transfer
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2
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1151
|
September 21, 2022
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Some Questions about Fragment Excitation Difference
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1
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718
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September 21, 2022
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Force_field_params OPLSAA
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6
|
585
|
September 19, 2022
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Compute overlap between orbitals in TD-DFT
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7
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1372
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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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673
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September 15, 2022
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Hessian does not have the desired local structure
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2
|
781
|
September 14, 2022
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Import Error in transition metal ADC(2) calculation - Help requested
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1
|
709
|
September 13, 2022
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Warning in CM5/ Hirshfeld population analysis
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1
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663
|
September 11, 2022
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64 bit Interface to NBO7
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3
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621
|
September 7, 2022
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ROKS Wavefunction Overlap
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2
|
695
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September 6, 2022
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Freezing String calculation error
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12
|
775
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September 5, 2022
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Highlighting atoms at IQmol
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2
|
536
|
September 5, 2022
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Diabatization based on bonding topology
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1
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694
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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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759
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September 3, 2022
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XANES of benzene using ECPs
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4
|
849
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September 3, 2022
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Huge interaction energies for -O-M(3) complexes
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11
|
598
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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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946
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September 1, 2022
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CHELPG charges not printed
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7
|
764
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September 1, 2022
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Strange NBO failure
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2
|
716
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August 29, 2022
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