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Symmetry in CCSD(T) frequency calculation
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4
|
568
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
446
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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2
|
541
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
395
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
402
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
458
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
592
|
February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
|
494
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
502
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
442
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
883
|
February 18, 2026
|
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Stuck CCSD frequency calculation
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2
|
518
|
February 16, 2026
|
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Issue with designing functionals
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4
|
499
|
February 15, 2026
|
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COSMO input file
|
|
2
|
426
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
395
|
February 13, 2026
|
|
RIXS with TDDFT
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0
|
381
|
February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
406
|
February 12, 2026
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Ground state out of equilibrium calculation
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|
3
|
563
|
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
|
1009
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
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1
|
386
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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3
|
873
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
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|
3
|
558
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
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|
5
|
992
|
January 27, 2026
|
|
Error while running frequency calculation
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4
|
551
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
658
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
452
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
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|
1
|
470
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
561
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
568
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
528
|
January 13, 2026
|