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Optimal settings for large DFT calculations
|
|
3
|
770
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
479
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
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|
1
|
522
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
666
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
695
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
608
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
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1
|
497
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
577
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
437
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
439
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
500
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
634
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
525
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
545
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
481
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
956
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
561
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
543
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
466
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
440
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
413
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
442
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
599
|
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
|
1072
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
420
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
916
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
603
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
1060
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
589
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
699
|
January 27, 2026
|