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Symmetry in CCSD(T) frequency calculation
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4
|
533
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
414
|
February 21, 2026
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Units of vibrational eigenvectors
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2
|
507
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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363
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
373
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
|
425
|
February 20, 2026
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Frequency calculation speedup
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1
|
557
|
February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
|
459
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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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445
|
February 19, 2026
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Ehrenfest Molecular Dynamics
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2
|
412
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
810
|
February 18, 2026
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Q-Chem license on new MacOS
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0
|
442
|
February 17, 2026
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Stuck CCSD frequency calculation
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2
|
481
|
February 16, 2026
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Issue with designing functionals
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4
|
463
|
February 15, 2026
|
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COSMO input file
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2
|
390
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
368
|
February 13, 2026
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RIXS with TDDFT
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0
|
351
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
372
|
February 12, 2026
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|
Ground state out of equilibrium calculation
|
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3
|
525
|
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
|
959
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
|
353
|
February 6, 2026
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Complex Scaling on Q-Chem
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3
|
842
|
February 6, 2026
|
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SOC for Diabatic-State-Based Methods
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3
|
523
|
February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
|
935
|
January 27, 2026
|
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Error while running frequency calculation
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|
4
|
518
|
January 27, 2026
|
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Frozen atoms move during optimization
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2
|
626
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
428
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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|
0
|
503
|
January 23, 2026
|
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How to read saved scratch file for hessian
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|
1
|
495
|
January 22, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
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|
1
|
440
|
January 20, 2026
|