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Normal Modes Question
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3
|
660
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
578
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
451
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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2
|
548
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
402
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
407
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
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1
|
464
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
598
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
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2
|
500
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
507
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
451
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
|
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11
|
894
|
February 18, 2026
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Stuck CCSD frequency calculation
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2
|
531
|
February 16, 2026
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Issue with designing functionals
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4
|
507
|
February 15, 2026
|
|
COSMO input file
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2
|
439
|
February 13, 2026
|
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VQCCD single point calculation issue
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|
0
|
401
|
February 13, 2026
|
|
RIXS with TDDFT
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0
|
386
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
415
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
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3
|
573
|
February 11, 2026
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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
|
1027
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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|
1
|
392
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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3
|
880
|
February 6, 2026
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|
SOC for Diabatic-State-Based Methods
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3
|
570
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
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|
5
|
1005
|
January 27, 2026
|
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Error while running frequency calculation
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4
|
557
|
January 27, 2026
|
|
Frozen atoms move during optimization
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|
2
|
669
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
460
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
471
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
571
|
January 20, 2026
|
|
Single Na ion calculation using MP2
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|
2
|
573
|
January 16, 2026
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