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EOM-EA-CCSD on a Excited state
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1
|
339
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
349
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
|
399
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
535
|
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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435
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
416
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
|
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2
|
389
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
|
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11
|
758
|
February 18, 2026
|
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Q-Chem license on new MacOS
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0
|
416
|
February 17, 2026
|
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Stuck CCSD frequency calculation
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2
|
452
|
February 16, 2026
|
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Issue with designing functionals
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4
|
436
|
February 15, 2026
|
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COSMO input file
|
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2
|
375
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
349
|
February 13, 2026
|
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RIXS with TDDFT
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0
|
333
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
351
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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3
|
503
|
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
|
918
|
February 9, 2026
|
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CASSCF with Nonadiabatic Coupling
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1
|
329
|
February 6, 2026
|
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Complex Scaling on Q-Chem
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3
|
818
|
February 6, 2026
|
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SOC for Diabatic-State-Based Methods
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3
|
501
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
|
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5
|
896
|
January 27, 2026
|
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Error while running frequency calculation
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4
|
491
|
January 27, 2026
|
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Frozen atoms move during optimization
|
|
2
|
597
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
410
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
|
|
0
|
480
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
475
|
January 22, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
423
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
496
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
504
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
471
|
January 13, 2026
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