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Units of vibrational eigenvectors
|
|
2
|
489
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
347
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
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0
|
355
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
403
|
February 20, 2026
|
|
Frequency calculation speedup
|
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1
|
541
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
441
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
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1
|
424
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
394
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
769
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
424
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
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2
|
463
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
440
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
379
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
354
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
337
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
359
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
507
|
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
|
927
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
336
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
823
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
507
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
905
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
500
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
602
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
415
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
486
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
479
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
424
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
504
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
508
|
January 16, 2026
|