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NTOs from TDDFT
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7
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839
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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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554
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September 21, 2022
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Triplet energy transfer
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2
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1165
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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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727
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September 21, 2022
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Force_field_params OPLSAA
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6
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594
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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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1400
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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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682
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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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804
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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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716
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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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672
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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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630
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September 7, 2022
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ROKS Wavefunction Overlap
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2
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702
|
September 6, 2022
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Freezing String calculation error
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12
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793
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September 5, 2022
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Highlighting atoms at IQmol
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2
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544
|
September 5, 2022
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Diabatization based on bonding topology
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1
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704
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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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767
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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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858
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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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604
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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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958
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September 1, 2022
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CHELPG charges not printed
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7
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770
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September 1, 2022
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Strange NBO failure
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2
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737
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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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2504
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August 29, 2022
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Relaxed PES for Excited States
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3
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1064
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August 26, 2022
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Geometry Optimization using constrained DFT or CDFT-CI?
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3
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966
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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
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834
|
August 25, 2022
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GPU support for solvent models?
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5
|
692
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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
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644
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August 21, 2022
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Geometry optimization with constrained DFT
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14
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3587
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August 20, 2022
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BASIS2 Job does not use gpus
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5
|
515
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August 19, 2022
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Feature Request
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0
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436
|
August 18, 2022
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