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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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269
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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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310
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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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274
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January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
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396
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January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
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4
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310
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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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307
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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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215
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January 9, 2026
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ALMO_EDA job failure
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1
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285
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January 9, 2026
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Qchem randomly aborting
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3
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242
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January 7, 2026
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Facing issue with spin-contamination
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1
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325
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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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301
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December 28, 2025
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License file for 32 cores in a 128 cores computing node
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1
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312
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December 24, 2025
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Checking the input file for inconsistencies... Error Debug
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3
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396
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December 23, 2025
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Basis set compatibility issue
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3
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666
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December 23, 2025
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IEF-PCM for SMD olvation model
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1
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356
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December 18, 2025
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
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5
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392
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December 18, 2025
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downloading and installing qcIntel version 6402
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1
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324
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December 17, 2025
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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
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331
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December 12, 2025
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Excitation energy transfer between two carotinoids
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3
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389
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December 12, 2025
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Machine learned PES
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1
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283
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December 1, 2025
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Partial frozen scan
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3
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321
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November 29, 2025
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Dipole Moments with MBD dispersion
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1
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227
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November 28, 2025
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Correlation consistent basis sets and effective core potentials should be included?
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1
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559
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November 28, 2025
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vdW-TS (MBDVDW) vibrational frequencies
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15
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522
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November 27, 2025
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neo-scf calculations
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1
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234
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November 25, 2025
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aug-cc-pV(n+d)Z basis sets
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1
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225
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November 25, 2025
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Cannot get rid of Imaginary Frequency
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3
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681
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November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
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715
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November 24, 2025
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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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3
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473
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November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
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1
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257
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November 20, 2025
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