|
Hirshfeld error - end of file
|
|
8
|
577
|
September 23, 2022
|
|
NTOs from TDDFT
|
|
7
|
517
|
September 23, 2022
|
|
Triplet energy transfer
|
|
2
|
857
|
September 21, 2022
|
|
Some Questions about Fragment Excitation Difference
|
|
1
|
463
|
September 21, 2022
|
|
Force_field_params OPLSAA
|
|
6
|
385
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
|
|
7
|
750
|
September 18, 2022
|
|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
|
|
0
|
389
|
September 15, 2022
|
|
Hessian does not have the desired local structure
|
|
2
|
515
|
September 14, 2022
|
|
Import Error in transition metal ADC(2) calculation - Help requested
|
|
1
|
420
|
September 13, 2022
|
|
Warning in CM5/ Hirshfeld population analysis
|
|
1
|
444
|
September 11, 2022
|
|
64 bit Interface to NBO7
|
|
3
|
373
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
|
|
2
|
479
|
September 6, 2022
|
|
Freezing String calculation error
|
|
12
|
456
|
September 5, 2022
|
|
Highlighting atoms at IQmol
|
|
2
|
355
|
September 5, 2022
|
|
Diabatization based on bonding topology
|
|
1
|
404
|
September 5, 2022
|
|
MECP optimization with high spin contamination
|
|
1
|
515
|
September 3, 2022
|
|
XANES of benzene using ECPs
|
|
4
|
539
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
|
|
11
|
395
|
September 2, 2022
|
|
The error of s2Ints != 0 in Q-Chem calculation
|
|
8
|
580
|
September 1, 2022
|
|
CHELPG charges not printed
|
|
7
|
538
|
September 1, 2022
|
|
Strange NBO failure
|
|
2
|
410
|
August 29, 2022
|
|
How to solve the crash problem of IRC calculation?
|
|
2
|
1851
|
August 29, 2022
|
|
Relaxed PES for Excited States
|
|
3
|
626
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
|
|
3
|
503
|
August 26, 2022
|
|
GPU support for solvent models?
|
|
5
|
436
|
August 23, 2022
|
|
How to find resonance width in an output file?
|
|
2
|
421
|
August 21, 2022
|
|
Geometry optimization with constrained DFT
|
|
14
|
2040
|
August 20, 2022
|
|
BASIS2 Job does not use gpus
|
|
5
|
341
|
August 19, 2022
|
|
Feature Request
|
|
0
|
274
|
August 18, 2022
|
|
Problem with MECP for the ground states
|
|
5
|
579
|
August 18, 2022
|