|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
514
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
587
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
616
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
|
|
3
|
800
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
535
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
|
|
1
|
554
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
725
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
743
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
644
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
531
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
626
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
473
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
481
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
531
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
677
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
559
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
590
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
513
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
1057
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
604
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
607
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
501
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
469
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
441
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
479
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
642
|
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
|
1135
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
450
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
966
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
650
|
February 2, 2026
|