|
Q-Chem fatal error occured while uncontracting the basis set
|
|
7
|
706
|
October 11, 2022
|
|
Geometry Optimized Structure with 10 imaginary frequencies
|
|
6
|
900
|
October 7, 2022
|
|
NMR chemical shifts
|
|
9
|
1776
|
October 7, 2022
|
|
Problems with Vibronic calculations?
|
|
6
|
524
|
October 6, 2022
|
|
MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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|
3
|
1139
|
October 6, 2022
|
|
Force_field_params and LJ potential
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3
|
603
|
October 4, 2022
|
|
Zeroed out Hessian technique
|
|
2
|
691
|
September 30, 2022
|
|
Periodic Calculations in Q-Chem
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|
1
|
628
|
September 26, 2022
|
|
Keep symmetry turn on while defining solvent
|
|
3
|
550
|
September 26, 2022
|
|
Hirshfeld error - end of file
|
|
8
|
763
|
September 23, 2022
|
|
NTOs from TDDFT
|
|
7
|
764
|
September 23, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
496
|
September 21, 2022
|
|
Triplet energy transfer
|
|
2
|
1094
|
September 21, 2022
|
|
Some Questions about Fragment Excitation Difference
|
|
1
|
670
|
September 21, 2022
|
|
Force_field_params OPLSAA
|
|
6
|
530
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
|
|
7
|
1198
|
September 18, 2022
|
|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
|
|
0
|
619
|
September 15, 2022
|
|
Hessian does not have the desired local structure
|
|
2
|
705
|
September 14, 2022
|
|
Import Error in transition metal ADC(2) calculation - Help requested
|
|
1
|
657
|
September 13, 2022
|
|
Warning in CM5/ Hirshfeld population analysis
|
|
1
|
617
|
September 11, 2022
|
|
64 bit Interface to NBO7
|
|
3
|
570
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
|
|
2
|
643
|
September 6, 2022
|
|
Freezing String calculation error
|
|
12
|
688
|
September 5, 2022
|
|
Highlighting atoms at IQmol
|
|
2
|
488
|
September 5, 2022
|
|
Diabatization based on bonding topology
|
|
1
|
635
|
September 5, 2022
|
|
MECP optimization with high spin contamination
|
|
1
|
705
|
September 3, 2022
|
|
XANES of benzene using ECPs
|
|
4
|
782
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
|
|
11
|
552
|
September 2, 2022
|
|
The error of s2Ints != 0 in Q-Chem calculation
|
|
8
|
871
|
September 1, 2022
|
|
CHELPG charges not printed
|
|
7
|
718
|
September 1, 2022
|