|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
567
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
445
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
538
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
392
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
400
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
456
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
591
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
490
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
498
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
441
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
877
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
514
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
497
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
423
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
394
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
380
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
402
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
561
|
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
|
1008
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
382
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
873
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
558
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
990
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
550
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
655
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
450
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
468
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
559
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
564
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
526
|
January 13, 2026
|