|
RIXS with TDDFT
|
|
0
|
245
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
244
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
386
|
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
|
703
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
247
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
607
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
392
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
629
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
396
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
487
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
318
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
377
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
360
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
337
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
386
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
392
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
363
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
413
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
370
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
475
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
416
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
403
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
291
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
382
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
332
|
January 7, 2026
|
|
How to work with intermolecular distance?
|
|
1
|
388
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
|
3
|
449
|
January 3, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
412
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
391
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
411
|
December 24, 2025
|