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Units of vibrational eigenvectors
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2
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249
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February 20, 2026
|
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EOM-EA-CCSD on a Excited state
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1
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164
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
169
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
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197
|
February 20, 2026
|
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Frequency calculation speedup
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1
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346
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
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2
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213
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
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184
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
|
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2
|
184
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
|
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11
|
322
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
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0
|
197
|
February 17, 2026
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Stuck CCSD frequency calculation
|
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2
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212
|
February 16, 2026
|
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Issue with designing functionals
|
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4
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194
|
February 15, 2026
|
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COSMO input file
|
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2
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188
|
February 13, 2026
|
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VQCCD single point calculation issue
|
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0
|
171
|
February 13, 2026
|
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RIXS with TDDFT
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0
|
164
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
165
|
February 12, 2026
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Ground state out of equilibrium calculation
|
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3
|
273
|
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
|
494
|
February 9, 2026
|
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CASSCF with Nonadiabatic Coupling
|
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1
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172
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
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3
|
388
|
February 6, 2026
|
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SOC for Diabatic-State-Based Methods
|
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3
|
260
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
|
|
5
|
419
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
290
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
363
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
228
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
270
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
256
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
246
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
277
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
277
|
January 16, 2026
|