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Thresh/s2thresh 14?
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8
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230
|
February 24, 2026
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Normal Modes Question
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3
|
387
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
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230
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
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213
|
February 21, 2026
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Units of vibrational eigenvectors
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2
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265
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
174
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
175
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
209
|
February 20, 2026
|
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Frequency calculation speedup
|
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1
|
357
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
222
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
196
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
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2
|
194
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
340
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
209
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
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2
|
224
|
February 16, 2026
|
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Issue with designing functionals
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4
|
206
|
February 15, 2026
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COSMO input file
|
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2
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194
|
February 13, 2026
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VQCCD single point calculation issue
|
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0
|
176
|
February 13, 2026
|
|
RIXS with TDDFT
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0
|
172
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
172
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
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3
|
279
|
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?
|
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8
|
515
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
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1
|
180
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
406
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
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3
|
276
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
436
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
302
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
372
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
238
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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|
0
|
283
|
January 23, 2026
|