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Frozen atoms move during optimization
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2
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389
|
January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
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254
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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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304
|
January 23, 2026
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How to read saved scratch file for hessian
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1
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287
|
January 22, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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276
|
January 20, 2026
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MRSF Transition dipole moment
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2
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311
|
January 20, 2026
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Single Na ion calculation using MP2
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2
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308
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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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291
|
January 13, 2026
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Which value to choose when calculating SOC?
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3
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329
|
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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300
|
January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
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416
|
January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
|
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4
|
331
|
January 9, 2026
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Conceptual question regarding the applicability of SF-TDDFT method
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1
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331
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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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231
|
January 9, 2026
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ALMO_EDA job failure
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1
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314
|
January 9, 2026
|
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Qchem randomly aborting
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3
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271
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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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315
|
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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380
|
January 3, 2026
|
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Facing issue with spin-contamination
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1
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346
|
December 29, 2025
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Gradient/Force print in cartesian format for each element
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1
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324
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
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1
|
342
|
December 24, 2025
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Checking the input file for inconsistencies... Error Debug
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3
|
417
|
December 23, 2025
|
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Basis set compatibility issue
|
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3
|
730
|
December 23, 2025
|
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IEF-PCM for SMD olvation model
|
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1
|
380
|
December 18, 2025
|
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
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5
|
409
|
December 18, 2025
|
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downloading and installing qcIntel version 6402
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1
|
347
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
348
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
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3
|
411
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
293
|
December 1, 2025
|
|
Partial frozen scan
|
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3
|
328
|
November 29, 2025
|