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MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
|
1011
|
October 6, 2022
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Force_field_params and LJ potential
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3
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554
|
October 4, 2022
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Zeroed out Hessian technique
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2
|
540
|
September 30, 2022
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Periodic Calculations in Q-Chem
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1
|
577
|
September 26, 2022
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Keep symmetry turn on while defining solvent
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3
|
498
|
September 26, 2022
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Hirshfeld error - end of file
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8
|
713
|
September 23, 2022
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NTOs from TDDFT
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|
7
|
712
|
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
|
452
|
September 21, 2022
|
|
Triplet energy transfer
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2
|
1020
|
September 21, 2022
|
|
Some Questions about Fragment Excitation Difference
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1
|
603
|
September 21, 2022
|
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Force_field_params OPLSAA
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|
6
|
489
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
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7
|
1067
|
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
|
570
|
September 15, 2022
|
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Hessian does not have the desired local structure
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|
2
|
649
|
September 14, 2022
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Import Error in transition metal ADC(2) calculation - Help requested
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|
1
|
619
|
September 13, 2022
|
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Warning in CM5/ Hirshfeld population analysis
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1
|
575
|
September 11, 2022
|
|
64 bit Interface to NBO7
|
|
3
|
532
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
|
|
2
|
606
|
September 6, 2022
|
|
Freezing String calculation error
|
|
12
|
636
|
September 5, 2022
|
|
Highlighting atoms at IQmol
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2
|
457
|
September 5, 2022
|
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Diabatization based on bonding topology
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|
1
|
579
|
September 5, 2022
|
|
MECP optimization with high spin contamination
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|
1
|
665
|
September 3, 2022
|
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XANES of benzene using ECPs
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4
|
712
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
|
|
11
|
514
|
September 2, 2022
|
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The error of s2Ints != 0 in Q-Chem calculation
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|
8
|
809
|
September 1, 2022
|
|
CHELPG charges not printed
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|
7
|
679
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
582
|
August 29, 2022
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|
How to solve the crash problem of IRC calculation?
|
|
2
|
2177
|
August 29, 2022
|
|
Relaxed PES for Excited States
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3
|
832
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
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3
|
720
|
August 26, 2022
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