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ROHF energy discrepancy between Q-Chem and CFOUR
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4
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279
|
February 28, 2026
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Optimal settings for large DFT calculations
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3
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579
|
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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201
|
February 26, 2026
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Geometry Optimization with SS_PCM
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1
|
225
|
February 25, 2026
|
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Thresh/s2thresh 14?
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8
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266
|
February 24, 2026
|
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Normal Modes Question
|
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3
|
405
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
257
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
232
|
February 21, 2026
|
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Units of vibrational eigenvectors
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2
|
282
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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|
1
|
190
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
186
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
224
|
February 20, 2026
|
|
Frequency calculation speedup
|
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1
|
375
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
|
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2
|
241
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
224
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
|
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2
|
209
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
394
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
221
|
February 17, 2026
|
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Stuck CCSD frequency calculation
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2
|
242
|
February 16, 2026
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Issue with designing functionals
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4
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230
|
February 15, 2026
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COSMO input file
|
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2
|
209
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
192
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
187
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
189
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
310
|
February 11, 2026
|
|
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
|
556
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
196
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
433
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
303
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
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|
5
|
483
|
January 27, 2026
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