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SOC for unrestricted TDDFT
|
|
3
|
512
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
231
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
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6
|
268
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
|
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4
|
309
|
February 28, 2026
|
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Optimal settings for large DFT calculations
|
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3
|
602
|
February 28, 2026
|
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
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3
|
232
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
|
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1
|
257
|
February 25, 2026
|
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Thresh/s2thresh 14?
|
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8
|
318
|
February 24, 2026
|
|
Normal Modes Question
|
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3
|
441
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
|
4
|
298
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
|
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1
|
263
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
317
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
|
|
1
|
217
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
212
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
256
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
399
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
282
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
253
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
246
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
445
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
249
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
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2
|
276
|
February 16, 2026
|
|
Issue with designing functionals
|
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4
|
269
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
241
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
224
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
216
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
218
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
351
|
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
|
623
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
224
|
February 6, 2026
|