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NTOs from TDDFT
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7
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765
|
September 23, 2022
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Triplet energy transfer
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2
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1095
|
September 21, 2022
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Some Questions about Fragment Excitation Difference
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1
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672
|
September 21, 2022
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Force_field_params OPLSAA
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6
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532
|
September 19, 2022
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Compute overlap between orbitals in TD-DFT
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7
|
1202
|
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
|
620
|
September 15, 2022
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Hessian does not have the desired local structure
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2
|
706
|
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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658
|
September 13, 2022
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Warning in CM5/ Hirshfeld population analysis
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1
|
619
|
September 11, 2022
|
|
64 bit Interface to NBO7
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3
|
572
|
September 7, 2022
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ROKS Wavefunction Overlap
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2
|
645
|
September 6, 2022
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Freezing String calculation error
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|
12
|
689
|
September 5, 2022
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|
Highlighting atoms at IQmol
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2
|
493
|
September 5, 2022
|
|
Diabatization based on bonding topology
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|
1
|
636
|
September 5, 2022
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MECP optimization with high spin contamination
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1
|
707
|
September 3, 2022
|
|
XANES of benzene using ECPs
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4
|
783
|
September 3, 2022
|
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Huge interaction energies for -O-M(3) complexes
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11
|
553
|
September 2, 2022
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The error of s2Ints != 0 in Q-Chem calculation
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|
8
|
872
|
September 1, 2022
|
|
CHELPG charges not printed
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7
|
719
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
642
|
August 29, 2022
|
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How to solve the crash problem of IRC calculation?
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2
|
2327
|
August 29, 2022
|
|
Relaxed PES for Excited States
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3
|
919
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
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3
|
807
|
August 26, 2022
|
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GPU support for solvent models?
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|
5
|
627
|
August 23, 2022
|
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How to find resonance width in an output file?
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2
|
587
|
August 21, 2022
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Geometry optimization with constrained DFT
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14
|
3111
|
August 20, 2022
|
|
BASIS2 Job does not use gpus
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5
|
471
|
August 19, 2022
|
|
Feature Request
|
|
0
|
393
|
August 18, 2022
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|
Problem with MECP for the ground states
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5
|
1003
|
August 18, 2022
|
|
CC calculations diverge on small systems
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|
5
|
984
|
August 17, 2022
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