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Ehrenfest Molecular Dynamics
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2
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357
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February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
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691
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February 18, 2026
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Stuck CCSD frequency calculation
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2
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408
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February 16, 2026
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Issue with designing functionals
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4
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395
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February 15, 2026
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COSMO input file
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2
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345
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February 13, 2026
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VQCCD single point calculation issue
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0
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317
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February 13, 2026
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RIXS with TDDFT
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0
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301
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February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
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317
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February 12, 2026
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Ground state out of equilibrium calculation
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3
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462
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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
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855
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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299
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February 6, 2026
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Complex Scaling on Q-Chem
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3
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762
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February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
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465
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February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
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803
|
January 27, 2026
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Error while running frequency calculation
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4
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457
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January 27, 2026
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Frozen atoms move during optimization
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2
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565
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January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
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375
|
January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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392
|
January 20, 2026
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MRSF Transition dipole moment
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2
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463
|
January 20, 2026
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Single Na ion calculation using MP2
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2
|
467
|
January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
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432
|
January 13, 2026
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Which value to choose when calculating SOC?
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3
|
489
|
January 13, 2026
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
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430
|
January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
|
535
|
January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
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4
|
495
|
January 9, 2026
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Conceptual question regarding the applicability of SF-TDDFT method
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1
|
467
|
January 9, 2026
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Error in EDA 2 calculation
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2
|
356
|
January 9, 2026
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ALMO_EDA job failure
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1
|
434
|
January 9, 2026
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Qchem randomly aborting
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3
|
408
|
January 7, 2026
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Facing issue with spin-contamination
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1
|
478
|
December 29, 2025
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