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Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
211
|
March 5, 2026
|
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Resolution of identity for CDFT?
|
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6
|
248
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
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4
|
282
|
February 28, 2026
|
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Optimal settings for large DFT calculations
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3
|
584
|
February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
214
|
February 26, 2026
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Geometry Optimization with SS_PCM
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|
1
|
237
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
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8
|
285
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
414
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
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4
|
268
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
242
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
287
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
|
1
|
194
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
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0
|
193
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
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1
|
235
|
February 20, 2026
|
|
Frequency calculation speedup
|
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1
|
381
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
|
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2
|
247
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
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1
|
232
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
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2
|
218
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
411
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
226
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
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2
|
249
|
February 16, 2026
|
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Issue with designing functionals
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4
|
243
|
February 15, 2026
|
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COSMO input file
|
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2
|
218
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
201
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
195
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
197
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
326
|
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
|
580
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
205
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
450
|
February 6, 2026
|