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Symmetry in CCSD(T) frequency calculation
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4
|
573
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
448
|
February 21, 2026
|
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Units of vibrational eigenvectors
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2
|
544
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
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1
|
397
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
403
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
|
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1
|
459
|
February 20, 2026
|
|
Frequency calculation speedup
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1
|
594
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
|
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2
|
496
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
504
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
444
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
889
|
February 18, 2026
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Stuck CCSD frequency calculation
|
|
2
|
522
|
February 16, 2026
|
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Issue with designing functionals
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4
|
502
|
February 15, 2026
|
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COSMO input file
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2
|
432
|
February 13, 2026
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VQCCD single point calculation issue
|
|
0
|
396
|
February 13, 2026
|
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RIXS with TDDFT
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0
|
383
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
406
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
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3
|
565
|
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
|
1017
|
February 9, 2026
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|
CASSCF with Nonadiabatic Coupling
|
|
1
|
387
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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|
3
|
877
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
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3
|
562
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
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|
5
|
997
|
January 27, 2026
|
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Error while running frequency calculation
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4
|
555
|
January 27, 2026
|
|
Frozen atoms move during optimization
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|
2
|
661
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
456
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
471
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
562
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
570
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
531
|
January 13, 2026
|