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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
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448
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February 26, 2026
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Geometry Optimization with SS_PCM
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1
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503
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February 25, 2026
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Thresh/s2thresh 14?
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8
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641
|
February 24, 2026
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Normal Modes Question
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3
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671
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February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
588
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
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465
|
February 21, 2026
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Units of vibrational eigenvectors
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2
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559
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February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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417
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February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
421
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
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479
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February 20, 2026
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Frequency calculation speedup
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1
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616
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February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
|
511
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February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
521
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
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2
|
464
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
914
|
February 18, 2026
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Stuck CCSD frequency calculation
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2
|
540
|
February 16, 2026
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Issue with designing functionals
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4
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519
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February 15, 2026
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COSMO input file
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2
|
451
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
413
|
February 13, 2026
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RIXS with TDDFT
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0
|
397
|
February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
425
|
February 12, 2026
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Ground state out of equilibrium calculation
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3
|
586
|
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?
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8
|
1048
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
|
402
|
February 6, 2026
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Complex Scaling on Q-Chem
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3
|
892
|
February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
|
580
|
February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
|
1022
|
January 27, 2026
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Error while running frequency calculation
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4
|
567
|
January 27, 2026
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Frozen atoms move during optimization
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2
|
681
|
January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
|
473
|
January 26, 2026
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