|
About the How To category
|
|
0
|
937
|
July 1, 2020
|
|
EOMCCSDT calculations
|
|
3
|
98
|
October 8, 2025
|
|
Irreducible representation of electrons
|
|
1
|
38
|
October 3, 2025
|
|
Fuller context of error messages
|
|
1
|
75
|
September 24, 2025
|
|
NTO Analysis
|
|
9
|
242
|
August 17, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
260
|
July 30, 2025
|
|
How to do PES of a specific singlet excited state
|
|
2
|
275
|
June 2, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
|
2
|
268
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
4
|
926
|
May 18, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
338
|
May 14, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
2708
|
April 30, 2025
|
|
How to Save Localized Orbitals?
|
|
3
|
330
|
March 20, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
369
|
March 3, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
359
|
February 21, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
329
|
January 18, 2025
|
|
Generating spectra from snapshots
|
|
3
|
390
|
December 3, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
372
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
406
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
376
|
November 21, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
623
|
November 1, 2024
|
|
TS search without exact hessian
|
|
5
|
395
|
October 29, 2024
|
|
Q chem software
|
|
3
|
531
|
October 10, 2024
|
|
Modifying orbital occupancy
|
|
3
|
548
|
September 3, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
987
|
August 20, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
1041
|
August 12, 2024
|
|
How to fix this problem?
|
|
1
|
612
|
July 15, 2024
|
|
How fix the message " illegal primitive type " when open wfn file using AIM2000
|
|
3
|
493
|
June 27, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
690
|
April 17, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
540
|
April 2, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
733
|
March 28, 2024
|