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Which value to choose when calculating SOC?
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3
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296
|
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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262
|
January 11, 2026
|
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Trouble using EOM-CCSD, with frozen core
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9
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387
|
January 9, 2026
|
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$reorder_mo not affecting beta orbitals as expected
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4
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297
|
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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295
|
January 9, 2026
|
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Error in EDA 2 calculation
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2
|
210
|
January 9, 2026
|
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ALMO_EDA job failure
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1
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276
|
January 9, 2026
|
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Qchem randomly aborting
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3
|
236
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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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285
|
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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354
|
January 3, 2026
|
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Facing issue with spin-contamination
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1
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313
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
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1
|
291
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
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1
|
302
|
December 24, 2025
|
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Checking the input file for inconsistencies... Error Debug
|
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3
|
387
|
December 23, 2025
|
|
Basis set compatibility issue
|
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3
|
643
|
December 23, 2025
|
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IEF-PCM for SMD olvation model
|
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1
|
343
|
December 18, 2025
|
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
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5
|
377
|
December 18, 2025
|
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downloading and installing qcIntel version 6402
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1
|
315
|
December 17, 2025
|
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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
322
|
December 12, 2025
|
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Excitation energy transfer between two carotinoids
|
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3
|
379
|
December 12, 2025
|
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Machine learned PES
|
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1
|
279
|
December 1, 2025
|
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Partial frozen scan
|
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3
|
315
|
November 29, 2025
|
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Dipole Moments with MBD dispersion
|
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1
|
222
|
November 28, 2025
|
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Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
545
|
November 28, 2025
|
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vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
511
|
November 27, 2025
|
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neo-scf calculations
|
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1
|
227
|
November 25, 2025
|
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aug-cc-pV(n+d)Z basis sets
|
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1
|
223
|
November 25, 2025
|
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Cannot get rid of Imaginary Frequency
|
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3
|
661
|
November 25, 2025
|
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TDA with RSH giving negative triplet excitation
|
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11
|
689
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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3
|
472
|
November 21, 2025
|