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Frequency calculation speedup
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1
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533
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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
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413
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
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2
|
388
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
757
|
February 18, 2026
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Stuck CCSD frequency calculation
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2
|
450
|
February 16, 2026
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Issue with designing functionals
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4
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435
|
February 15, 2026
|
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COSMO input file
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2
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372
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
347
|
February 13, 2026
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RIXS with TDDFT
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0
|
332
|
February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
349
|
February 12, 2026
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Ground state out of equilibrium calculation
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3
|
501
|
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
|
327
|
February 6, 2026
|
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Complex Scaling on Q-Chem
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3
|
817
|
February 6, 2026
|
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SOC for Diabatic-State-Based Methods
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3
|
500
|
February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
|
894
|
January 27, 2026
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Error while running frequency calculation
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4
|
489
|
January 27, 2026
|
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Frozen atoms move during optimization
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2
|
596
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
410
|
January 26, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
422
|
January 20, 2026
|
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MRSF Transition dipole moment
|
|
2
|
495
|
January 20, 2026
|
|
Single Na ion calculation using MP2
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2
|
500
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
470
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
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|
3
|
522
|
January 13, 2026
|
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
458
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
563
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
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4
|
525
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
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|
1
|
502
|
January 9, 2026
|
|
Error in EDA 2 calculation
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2
|
388
|
January 9, 2026
|