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Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
214
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
250
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
|
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4
|
285
|
February 28, 2026
|
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Optimal settings for large DFT calculations
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3
|
586
|
February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
216
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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1
|
240
|
February 25, 2026
|
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Thresh/s2thresh 14?
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8
|
288
|
February 24, 2026
|
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Normal Modes Question
|
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3
|
417
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
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4
|
273
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
|
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1
|
244
|
February 21, 2026
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Units of vibrational eigenvectors
|
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2
|
289
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
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1
|
196
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
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0
|
194
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
|
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1
|
237
|
February 20, 2026
|
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Frequency calculation speedup
|
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1
|
383
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
250
|
February 19, 2026
|
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
234
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
|
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2
|
219
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
413
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
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0
|
229
|
February 17, 2026
|
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Stuck CCSD frequency calculation
|
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2
|
251
|
February 16, 2026
|
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Issue with designing functionals
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4
|
247
|
February 15, 2026
|
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COSMO input file
|
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2
|
221
|
February 13, 2026
|
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VQCCD single point calculation issue
|
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0
|
205
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
199
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
199
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
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3
|
331
|
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
|
587
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
207
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
458
|
February 6, 2026
|