|
About the How To category
|
|
0
|
862
|
July 1, 2020
|
|
TDDFT-1D Convergence Issue
|
|
8
|
73
|
July 30, 2025
|
|
NTO Analysis
|
|
7
|
35
|
July 26, 2025
|
|
How to do PES of a specific singlet excited state
|
|
2
|
170
|
June 2, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
|
2
|
165
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
4
|
799
|
May 18, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
217
|
May 14, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
2480
|
April 30, 2025
|
|
How to Save Localized Orbitals?
|
|
3
|
242
|
March 20, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
274
|
March 3, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
257
|
February 21, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
245
|
January 18, 2025
|
|
Generating spectra from snapshots
|
|
3
|
324
|
December 3, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
293
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
316
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
299
|
November 21, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
464
|
November 1, 2024
|
|
TS search without exact hessian
|
|
5
|
303
|
October 29, 2024
|
|
Q chem software
|
|
3
|
442
|
October 10, 2024
|
|
Modifying orbital occupancy
|
|
3
|
464
|
September 3, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
745
|
August 20, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
785
|
August 12, 2024
|
|
How to fix this problem?
|
|
1
|
541
|
July 15, 2024
|
|
How fix the message " illegal primitive type " when open wfn file using AIM2000
|
|
3
|
416
|
June 27, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
589
|
April 17, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
463
|
April 2, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
631
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
606
|
March 28, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
538
|
March 24, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
526
|
March 6, 2024
|