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Geometry Optimization with SS_PCM
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1
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498
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February 25, 2026
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Thresh/s2thresh 14?
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8
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637
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February 24, 2026
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Normal Modes Question
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3
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668
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February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
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586
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February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
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464
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February 21, 2026
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Units of vibrational eigenvectors
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2
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556
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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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415
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February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
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418
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February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
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478
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February 20, 2026
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Frequency calculation speedup
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1
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614
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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
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510
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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
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518
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February 19, 2026
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Ehrenfest Molecular Dynamics
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2
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462
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February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
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911
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February 18, 2026
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Stuck CCSD frequency calculation
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2
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537
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February 16, 2026
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Issue with designing functionals
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4
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518
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February 15, 2026
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COSMO input file
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2
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449
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February 13, 2026
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VQCCD single point calculation issue
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0
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410
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February 13, 2026
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RIXS with TDDFT
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0
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395
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February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
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424
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February 12, 2026
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Ground state out of equilibrium calculation
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3
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586
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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
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1046
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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401
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February 6, 2026
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Complex Scaling on Q-Chem
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3
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891
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February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
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579
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February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
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1021
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January 27, 2026
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Error while running frequency calculation
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4
|
566
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January 27, 2026
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Frozen atoms move during optimization
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2
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679
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January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
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471
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January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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483
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January 20, 2026
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