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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
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381
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
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229
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
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211
|
February 21, 2026
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Units of vibrational eigenvectors
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2
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260
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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171
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
174
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
207
|
February 20, 2026
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Frequency calculation speedup
|
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1
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356
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
220
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
191
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
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2
|
192
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
|
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11
|
337
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
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0
|
206
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
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2
|
222
|
February 16, 2026
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Issue with designing functionals
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4
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202
|
February 15, 2026
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COSMO input file
|
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2
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193
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
175
|
February 13, 2026
|
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RIXS with TDDFT
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0
|
171
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
168
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
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3
|
278
|
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
|
511
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
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1
|
180
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
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3
|
404
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
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3
|
268
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
433
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
299
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
372
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
236
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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|
0
|
278
|
January 23, 2026
|