|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
653
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
497
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
658
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
552
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
|
|
4
|
589
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
666
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
892
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
591
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
680
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
690
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
|
|
3
|
866
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
633
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
|
|
1
|
633
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
823
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
831
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
738
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
598
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
732
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
542
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
543
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
611
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
762
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
620
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
687
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
594
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
1171
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
684
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
677
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
570
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
523
|
February 13, 2026
|