|
About the How To category
|
|
0
|
1360
|
July 1, 2020
|
|
r2scan very slow (not scf but doing extra calculations)
|
|
1
|
65
|
August 20, 2026
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
18
|
4738
|
May 25, 2026
|
|
CDFT block set up
|
|
1
|
360
|
May 7, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
486
|
February 17, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
530
|
January 22, 2026
|
|
How to work with intermolecular distance?
|
|
1
|
541
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
|
3
|
651
|
January 3, 2026
|
|
Second Derivative for DC-DFT
|
|
9
|
907
|
November 21, 2025
|
|
EOMCCSDT calculations
|
|
2
|
634
|
September 29, 2025
|
|
Irreducible representation of electrons
|
|
1
|
640
|
October 3, 2025
|
|
Fuller context of error messages
|
|
1
|
535
|
September 24, 2025
|
|
NTO Analysis
|
|
9
|
1898
|
August 17, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
1186
|
July 30, 2025
|
|
How to do PES of a specific singlet excited state
|
|
2
|
852
|
June 2, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
|
2
|
976
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
4
|
1679
|
May 18, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
1027
|
May 14, 2025
|
|
How to Save Localized Orbitals?
|
|
3
|
942
|
March 20, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
1085
|
March 3, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
908
|
February 21, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
858
|
January 18, 2025
|
|
Generating spectra from snapshots
|
|
3
|
839
|
December 3, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
894
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
982
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
942
|
November 21, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
2228
|
November 1, 2024
|
|
TS search without exact hessian
|
|
5
|
963
|
October 29, 2024
|
|
Q chem software
|
|
3
|
1086
|
October 10, 2024
|
|
Modifying orbital occupancy
|
|
3
|
1157
|
September 3, 2024
|