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Ground state out of equilibrium calculation
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3
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371
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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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666
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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236
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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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581
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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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374
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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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604
|
January 27, 2026
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Error while running frequency calculation
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4
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384
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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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468
|
January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
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307
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January 26, 2026
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Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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0
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368
|
January 23, 2026
|
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How to read saved scratch file for hessian
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1
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355
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January 22, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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331
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January 20, 2026
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MRSF Transition dipole moment
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2
|
377
|
January 20, 2026
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Single Na ion calculation using MP2
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2
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380
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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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352
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January 13, 2026
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Which value to choose when calculating SOC?
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3
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401
|
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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360
|
January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
|
469
|
January 9, 2026
|
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$reorder_mo not affecting beta orbitals as expected
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4
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408
|
January 9, 2026
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Conceptual question regarding the applicability of SF-TDDFT method
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1
|
392
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January 9, 2026
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Error in EDA 2 calculation
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2
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279
|
January 9, 2026
|
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ALMO_EDA job failure
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1
|
369
|
January 9, 2026
|
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Qchem randomly aborting
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3
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319
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January 7, 2026
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How to work with intermolecular distance?
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1
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380
|
January 5, 2026
|
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How to define intermolecular distance and charge between two molecule?
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3
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437
|
January 3, 2026
|
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Facing issue with spin-contamination
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1
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404
|
December 29, 2025
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Gradient/Force print in cartesian format for each element
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1
|
383
|
December 28, 2025
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License file for 32 cores in a 128 cores computing node
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1
|
403
|
December 24, 2025
|
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Checking the input file for inconsistencies... Error Debug
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3
|
483
|
December 23, 2025
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Basis set compatibility issue
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3
|
923
|
December 23, 2025
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