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Zeroed out Hessian technique
|
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2
|
1099
|
September 30, 2022
|
|
Periodic Calculations in Q-Chem
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1
|
813
|
September 26, 2022
|
|
Keep symmetry turn on while defining solvent
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3
|
786
|
September 26, 2022
|
|
Hirshfeld error - end of file
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8
|
1094
|
September 23, 2022
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|
NTOs from TDDFT
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|
7
|
1016
|
September 23, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
681
|
September 21, 2022
|
|
Triplet energy transfer
|
|
2
|
1323
|
September 21, 2022
|
|
Some Questions about Fragment Excitation Difference
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1
|
1018
|
September 21, 2022
|
|
Force_field_params OPLSAA
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|
6
|
734
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
|
|
7
|
2005
|
September 18, 2022
|
|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
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|
0
|
818
|
September 15, 2022
|
|
Hessian does not have the desired local structure
|
|
2
|
1035
|
September 14, 2022
|
|
Import Error in transition metal ADC(2) calculation - Help requested
|
|
1
|
848
|
September 13, 2022
|
|
Warning in CM5/ Hirshfeld population analysis
|
|
1
|
805
|
September 11, 2022
|
|
64 bit Interface to NBO7
|
|
3
|
744
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
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|
2
|
926
|
September 6, 2022
|
|
Freezing String calculation error
|
|
12
|
1287
|
September 5, 2022
|
|
Highlighting atoms at IQmol
|
|
2
|
653
|
September 5, 2022
|
|
Diabatization based on bonding topology
|
|
1
|
862
|
September 5, 2022
|
|
MECP optimization with high spin contamination
|
|
1
|
896
|
September 3, 2022
|
|
XANES of benzene using ECPs
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|
4
|
1058
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
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11
|
853
|
September 2, 2022
|
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The error of s2Ints != 0 in Q-Chem calculation
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|
8
|
1187
|
September 1, 2022
|
|
CHELPG charges not printed
|
|
7
|
987
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
922
|
August 29, 2022
|
|
How to solve the crash problem of IRC calculation?
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|
2
|
2832
|
August 29, 2022
|
|
Relaxed PES for Excited States
|
|
3
|
1285
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
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|
3
|
1192
|
August 26, 2022
|
|
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
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|
0
|
1009
|
August 25, 2022
|
|
GPU support for solvent models?
|
|
5
|
916
|
August 23, 2022
|