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Normal Modes Question
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3
|
659
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
576
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
450
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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2
|
546
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
399
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
406
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
|
462
|
February 20, 2026
|
|
Frequency calculation speedup
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1
|
597
|
February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
|
498
|
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
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Ehrenfest Molecular Dynamics
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2
|
447
|
February 19, 2026
|
|
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
|
526
|
February 16, 2026
|
|
Issue with designing functionals
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4
|
505
|
February 15, 2026
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COSMO input file
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2
|
437
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
400
|
February 13, 2026
|
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RIXS with TDDFT
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0
|
384
|
February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
414
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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|
3
|
568
|
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
|
1023
|
February 9, 2026
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|
CASSCF with Nonadiabatic Coupling
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1
|
391
|
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
|
569
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
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|
5
|
1004
|
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
|
668
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
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|
1
|
460
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
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|
1
|
471
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
567
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
573
|
January 16, 2026
|