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Triplet energy transfer
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2
|
1164
|
September 21, 2022
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Some Questions about Fragment Excitation Difference
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1
|
727
|
September 21, 2022
|
|
Force_field_params OPLSAA
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6
|
594
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
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|
7
|
1398
|
September 18, 2022
|
|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
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0
|
681
|
September 15, 2022
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Hessian does not have the desired local structure
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2
|
799
|
September 14, 2022
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|
Import Error in transition metal ADC(2) calculation - Help requested
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1
|
715
|
September 13, 2022
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|
Warning in CM5/ Hirshfeld population analysis
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|
1
|
672
|
September 11, 2022
|
|
64 bit Interface to NBO7
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3
|
629
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
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|
2
|
702
|
September 6, 2022
|
|
Freezing String calculation error
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|
12
|
793
|
September 5, 2022
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Highlighting atoms at IQmol
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|
2
|
543
|
September 5, 2022
|
|
Diabatization based on bonding topology
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|
1
|
704
|
September 5, 2022
|
|
MECP optimization with high spin contamination
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|
1
|
766
|
September 3, 2022
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|
XANES of benzene using ECPs
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|
4
|
856
|
September 3, 2022
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Huge interaction energies for -O-M(3) complexes
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11
|
604
|
September 2, 2022
|
|
The error of s2Ints != 0 in Q-Chem calculation
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|
8
|
957
|
September 1, 2022
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|
CHELPG charges not printed
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7
|
769
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
736
|
August 29, 2022
|
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How to solve the crash problem of IRC calculation?
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2
|
2502
|
August 29, 2022
|
|
Relaxed PES for Excited States
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3
|
1064
|
August 26, 2022
|
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Geometry Optimization using constrained DFT or CDFT-CI?
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3
|
966
|
August 26, 2022
|
|
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
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0
|
833
|
August 25, 2022
|
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GPU support for solvent models?
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|
5
|
692
|
August 23, 2022
|
|
How to find resonance width in an output file?
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2
|
644
|
August 21, 2022
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Geometry optimization with constrained DFT
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|
14
|
3582
|
August 20, 2022
|
|
BASIS2 Job does not use gpus
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5
|
515
|
August 19, 2022
|
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Feature Request
|
|
0
|
436
|
August 18, 2022
|
|
Problem with MECP for the ground states
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|
5
|
1146
|
August 18, 2022
|
|
CC calculations diverge on small systems
|
|
5
|
1184
|
August 17, 2022
|