|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
406
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
380
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
749
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
440
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
423
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
364
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
338
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
324
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
340
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
488
|
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
|
902
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
321
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
807
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
490
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
862
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
482
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
588
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
397
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
411
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
486
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
493
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
463
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
512
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
451
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
558
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
518
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
493
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
376
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
461
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
439
|
January 7, 2026
|