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Optimal settings for large DFT calculations
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3
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743
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February 28, 2026
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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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420
|
February 26, 2026
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Geometry Optimization with SS_PCM
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1
|
479
|
February 25, 2026
|
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Thresh/s2thresh 14?
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8
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606
|
February 24, 2026
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Normal Modes Question
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3
|
653
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
565
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
441
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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2
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537
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February 20, 2026
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EOM-EA-CCSD on a Excited state
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|
1
|
391
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
399
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
|
453
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February 20, 2026
|
|
Frequency calculation speedup
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1
|
586
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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
|
489
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
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1
|
498
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
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2
|
440
|
February 19, 2026
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|
S1 Geom optimization based on TDDFT and delta SCF approach
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|
11
|
864
|
February 18, 2026
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Q-Chem license on new MacOS
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0
|
474
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
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2
|
509
|
February 16, 2026
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Issue with designing functionals
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4
|
493
|
February 15, 2026
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COSMO input file
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2
|
419
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
393
|
February 13, 2026
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|
RIXS with TDDFT
|
|
0
|
378
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
401
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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3
|
556
|
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
|
1006
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
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1
|
382
|
February 6, 2026
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|
Complex Scaling on Q-Chem
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3
|
872
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
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3
|
556
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
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5
|
989
|
January 27, 2026
|
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Error while running frequency calculation
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|
4
|
546
|
January 27, 2026
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