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Geometry Optimized Structure with 10 imaginary frequencies
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6
|
1200
|
October 7, 2022
|
|
Problems with Vibronic calculations?
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|
6
|
653
|
October 6, 2022
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MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
|
1436
|
October 6, 2022
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Zeroed out Hessian technique
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2
|
961
|
September 30, 2022
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Periodic Calculations in Q-Chem
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1
|
736
|
September 26, 2022
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Keep symmetry turn on while defining solvent
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3
|
678
|
September 26, 2022
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Hirshfeld error - end of file
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|
8
|
938
|
September 23, 2022
|
|
NTOs from TDDFT
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|
7
|
882
|
September 23, 2022
|
|
Triplet energy transfer
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|
2
|
1236
|
September 21, 2022
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|
Some Questions about Fragment Excitation Difference
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|
1
|
809
|
September 21, 2022
|
|
Force_field_params OPLSAA
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|
6
|
634
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
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|
7
|
1592
|
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
|
738
|
September 15, 2022
|
|
Hessian does not have the desired local structure
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|
2
|
892
|
September 14, 2022
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|
Import Error in transition metal ADC(2) calculation - Help requested
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|
1
|
762
|
September 13, 2022
|
|
Warning in CM5/ Hirshfeld population analysis
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1
|
720
|
September 11, 2022
|
|
64 bit Interface to NBO7
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|
3
|
678
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
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|
2
|
812
|
September 6, 2022
|
|
Freezing String calculation error
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|
12
|
1098
|
September 5, 2022
|
|
Highlighting atoms at IQmol
|
|
2
|
589
|
September 5, 2022
|
|
Diabatization based on bonding topology
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|
1
|
765
|
September 5, 2022
|
|
MECP optimization with high spin contamination
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|
1
|
809
|
September 3, 2022
|
|
XANES of benzene using ECPs
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|
4
|
926
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
|
|
11
|
677
|
September 2, 2022
|
|
The error of s2Ints != 0 in Q-Chem calculation
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|
8
|
1035
|
September 1, 2022
|
|
CHELPG charges not printed
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|
7
|
817
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
812
|
August 29, 2022
|
|
How to solve the crash problem of IRC calculation?
|
|
2
|
2676
|
August 29, 2022
|
|
Relaxed PES for Excited States
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|
3
|
1155
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
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|
3
|
1061
|
August 26, 2022
|