|
Non adiabatic coupling
|
|
1
|
84
|
March 26, 2025
|
|
Does Q-Chem Support MRSF-TDDFT?
|
|
2
|
116
|
March 25, 2025
|
|
RASCI from CASSCF orbitals
|
|
1
|
84
|
March 21, 2025
|
|
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
|
|
2
|
138
|
March 21, 2025
|
|
Non adiabatic coupling for internal conversion rate
|
|
4
|
135
|
March 21, 2025
|
|
How to interpret non adiabati coupling output
|
|
3
|
154
|
March 21, 2025
|
|
How to Save Localized Orbitals?
|
|
3
|
117
|
March 20, 2025
|
|
Frequency calculation
|
|
4
|
99
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
|
|
4
|
95
|
March 20, 2025
|
|
Excited state optimisation and frequency
|
|
1
|
91
|
March 19, 2025
|
|
NMR jobs with triplet ground states
|
|
7
|
512
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
118
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
213
|
March 18, 2025
|
|
How to run wB97X-D3BJ or wB97X-D4?
|
|
2
|
139
|
March 15, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
101
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
91
|
March 12, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
130
|
March 3, 2025
|
|
Dispersion correction
|
|
11
|
144
|
February 27, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
123
|
February 21, 2025
|
|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
|
3
|
169
|
February 20, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
111
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
178
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
105
|
February 19, 2025
|
|
Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
|
|
0
|
107
|
February 13, 2025
|
|
Oscillator strength formula
|
|
3
|
442
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
142
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
303
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
130
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
106
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
153
|
January 29, 2025
|