|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
222
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
206
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
250
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
165
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
169
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
199
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
349
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
214
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
185
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
184
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
326
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
200
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
214
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
194
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
189
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
171
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
164
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
165
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
273
|
February 11, 2026
|
|
Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
|
|
8
|
496
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
173
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
390
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
262
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
421
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
292
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
366
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
229
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
272
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
258
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
248
|
January 20, 2026
|