|
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
|
637
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
228
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
531
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
359
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
575
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
375
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
456
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
300
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
354
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
343
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
319
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
366
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
370
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
342
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
389
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
344
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
462
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
393
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
380
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
271
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
363
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
310
|
January 7, 2026
|
|
How to work with intermolecular distance?
|
|
1
|
368
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
|
3
|
427
|
January 3, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
395
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
375
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
390
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
472
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
898
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
435
|
December 18, 2025
|