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EOM-EA-CCSD on a Excited state
|
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1
|
347
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
354
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
403
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February 20, 2026
|
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Frequency calculation speedup
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1
|
541
|
February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
|
439
|
February 19, 2026
|
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
420
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
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2
|
393
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
768
|
February 18, 2026
|
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Q-Chem license on new MacOS
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0
|
421
|
February 17, 2026
|
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Stuck CCSD frequency calculation
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2
|
463
|
February 16, 2026
|
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Issue with designing functionals
|
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4
|
439
|
February 15, 2026
|
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COSMO input file
|
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2
|
378
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
353
|
February 13, 2026
|
|
RIXS with TDDFT
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0
|
337
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
358
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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3
|
505
|
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
|
926
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
|
336
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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3
|
823
|
February 6, 2026
|
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SOC for Diabatic-State-Based Methods
|
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3
|
506
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
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5
|
903
|
January 27, 2026
|
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Error while running frequency calculation
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4
|
497
|
January 27, 2026
|
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Frozen atoms move during optimization
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|
2
|
602
|
January 27, 2026
|
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Truncation of non-bonded interactions in QM/MM
|
|
1
|
415
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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|
0
|
484
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
479
|
January 22, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
424
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
502
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
507
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
476
|
January 13, 2026
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