|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
154
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
164
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
269
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
168
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
188
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
162
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
165
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
148
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
139
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
144
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
240
|
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
|
437
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
150
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
294
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
224
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
333
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
252
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
326
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
198
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
232
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
225
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
214
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
240
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
237
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
228
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
266
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
232
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
371
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
271
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
268
|
January 9, 2026
|