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Force_field_params OPLSAA
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6
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857
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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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2418
|
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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921
|
September 15, 2022
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Hessian does not have the desired local structure
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2
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1224
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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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959
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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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960
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September 11, 2022
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64 bit Interface to NBO7
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3
|
850
|
September 7, 2022
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ROKS Wavefunction Overlap
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2
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1049
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September 6, 2022
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Freezing String calculation error
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12
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1558
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September 5, 2022
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Highlighting atoms at IQmol
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2
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758
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September 5, 2022
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Diabatization based on bonding topology
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1
|
966
|
September 5, 2022
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MECP optimization with high spin contamination
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1
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1014
|
September 3, 2022
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XANES of benzene using ECPs
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4
|
1211
|
September 3, 2022
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Huge interaction energies for -O-M(3) complexes
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11
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1035
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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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1367
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September 1, 2022
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CHELPG charges not printed
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7
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1142
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September 1, 2022
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Strange NBO failure
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2
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1056
|
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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3033
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August 29, 2022
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Relaxed PES for Excited States
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3
|
1468
|
August 26, 2022
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Geometry Optimization using constrained DFT or CDFT-CI?
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3
|
1388
|
August 26, 2022
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Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
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0
|
1158
|
August 25, 2022
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GPU support for solvent models?
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5
|
1077
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August 23, 2022
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How to find resonance width in an output file?
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2
|
881
|
August 21, 2022
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Geometry optimization with constrained DFT
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14
|
5641
|
August 20, 2022
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BASIS2 Job does not use gpus
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5
|
866
|
August 19, 2022
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Feature Request
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0
|
665
|
August 18, 2022
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Problem with MECP for the ground states
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5
|
1741
|
August 18, 2022
|
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CC calculations diverge on small systems
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5
|
2169
|
August 17, 2022
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Large number of imaginary frequencies in excited state geometry
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6
|
1843
|
August 17, 2022
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NBO executable for QChem
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5
|
1208
|
August 10, 2022
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