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Force_field_params and LJ potential
|
|
3
|
553
|
October 4, 2022
|
|
Zeroed out Hessian technique
|
|
2
|
539
|
September 30, 2022
|
|
Periodic Calculations in Q-Chem
|
|
1
|
576
|
September 26, 2022
|
|
Keep symmetry turn on while defining solvent
|
|
3
|
497
|
September 26, 2022
|
|
Hirshfeld error - end of file
|
|
8
|
713
|
September 23, 2022
|
|
NTOs from TDDFT
|
|
7
|
711
|
September 23, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
451
|
September 21, 2022
|
|
Triplet energy transfer
|
|
2
|
1019
|
September 21, 2022
|
|
Some Questions about Fragment Excitation Difference
|
|
1
|
602
|
September 21, 2022
|
|
Force_field_params OPLSAA
|
|
6
|
488
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
|
|
7
|
1065
|
September 18, 2022
|
|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
|
|
0
|
568
|
September 15, 2022
|
|
Hessian does not have the desired local structure
|
|
2
|
647
|
September 14, 2022
|
|
Import Error in transition metal ADC(2) calculation - Help requested
|
|
1
|
618
|
September 13, 2022
|
|
Warning in CM5/ Hirshfeld population analysis
|
|
1
|
574
|
September 11, 2022
|
|
64 bit Interface to NBO7
|
|
3
|
531
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
|
|
2
|
606
|
September 6, 2022
|
|
Freezing String calculation error
|
|
12
|
635
|
September 5, 2022
|
|
Highlighting atoms at IQmol
|
|
2
|
456
|
September 5, 2022
|
|
Diabatization based on bonding topology
|
|
1
|
578
|
September 5, 2022
|
|
MECP optimization with high spin contamination
|
|
1
|
664
|
September 3, 2022
|
|
XANES of benzene using ECPs
|
|
4
|
712
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
|
|
11
|
513
|
September 2, 2022
|
|
The error of s2Ints != 0 in Q-Chem calculation
|
|
8
|
808
|
September 1, 2022
|
|
CHELPG charges not printed
|
|
7
|
678
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
581
|
August 29, 2022
|
|
How to solve the crash problem of IRC calculation?
|
|
2
|
2176
|
August 29, 2022
|
|
Relaxed PES for Excited States
|
|
3
|
832
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
|
|
3
|
720
|
August 26, 2022
|
|
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
|
|
0
|
547
|
August 25, 2022
|