|
About the How To category
|
|
0
|
1131
|
July 1, 2020
|
|
How to work with intermolecular distance?
|
|
1
|
43
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
|
3
|
93
|
January 3, 2026
|
|
Second Derivative for DC-DFT
|
|
9
|
409
|
November 21, 2025
|
|
EOMCCSDT calculations
|
|
2
|
353
|
September 29, 2025
|
|
Irreducible representation of electrons
|
|
1
|
292
|
October 3, 2025
|
|
Fuller context of error messages
|
|
1
|
309
|
September 24, 2025
|
|
NTO Analysis
|
|
9
|
615
|
August 17, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
551
|
July 30, 2025
|
|
How to do PES of a specific singlet excited state
|
|
2
|
534
|
June 2, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
|
2
|
543
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
4
|
1220
|
May 18, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
617
|
May 14, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
3342
|
April 30, 2025
|
|
How to Save Localized Orbitals?
|
|
3
|
587
|
March 20, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
638
|
March 3, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
590
|
February 21, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
572
|
January 18, 2025
|
|
Generating spectra from snapshots
|
|
3
|
591
|
December 3, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
609
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
653
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
605
|
November 21, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
1059
|
November 1, 2024
|
|
TS search without exact hessian
|
|
5
|
621
|
October 29, 2024
|
|
Q chem software
|
|
3
|
767
|
October 10, 2024
|
|
Modifying orbital occupancy
|
|
3
|
772
|
September 3, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
1331
|
August 20, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
1570
|
August 12, 2024
|
|
How to fix this problem?
|
|
1
|
828
|
July 15, 2024
|
|
How fix the message " illegal primitive type " when open wfn file using AIM2000
|
|
3
|
750
|
June 27, 2024
|