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Keep symmetry turn on while defining solvent
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3
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926
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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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1704
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September 23, 2022
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NTOs from TDDFT
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7
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1205
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September 23, 2022
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Triplet energy transfer
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2
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1450
|
September 21, 2022
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Some Questions about Fragment Excitation Difference
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1
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1277
|
September 21, 2022
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Force_field_params OPLSAA
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6
|
858
|
September 19, 2022
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Compute overlap between orbitals in TD-DFT
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7
|
2423
|
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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923
|
September 15, 2022
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Hessian does not have the desired local structure
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2
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1228
|
September 14, 2022
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Import Error in transition metal ADC(2) calculation - Help requested
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1
|
961
|
September 13, 2022
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Warning in CM5/ Hirshfeld population analysis
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1
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964
|
September 11, 2022
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64 bit Interface to NBO7
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3
|
853
|
September 7, 2022
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ROKS Wavefunction Overlap
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2
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1051
|
September 6, 2022
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Freezing String calculation error
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12
|
1563
|
September 5, 2022
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Highlighting atoms at IQmol
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2
|
762
|
September 5, 2022
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Diabatization based on bonding topology
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1
|
971
|
September 5, 2022
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MECP optimization with high spin contamination
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1
|
1016
|
September 3, 2022
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XANES of benzene using ECPs
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4
|
1215
|
September 3, 2022
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Huge interaction energies for -O-M(3) complexes
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11
|
1037
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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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1370
|
September 1, 2022
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CHELPG charges not printed
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7
|
1145
|
September 1, 2022
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Strange NBO failure
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2
|
1057
|
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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3036
|
August 29, 2022
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Relaxed PES for Excited States
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3
|
1469
|
August 26, 2022
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Geometry Optimization using constrained DFT or CDFT-CI?
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3
|
1390
|
August 26, 2022
|
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GPU support for solvent models?
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5
|
1079
|
August 23, 2022
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How to find resonance width in an output file?
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2
|
884
|
August 21, 2022
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Geometry optimization with constrained DFT
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14
|
5648
|
August 20, 2022
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BASIS2 Job does not use gpus
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5
|
870
|
August 19, 2022
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Feature Request
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0
|
667
|
August 18, 2022
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