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Facing issue with spin-contamination
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1
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279
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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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255
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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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272
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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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334
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December 23, 2025
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Basis set compatibility issue
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3
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569
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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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314
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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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344
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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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286
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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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290
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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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349
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December 12, 2025
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Machine learned PES
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1
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259
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December 1, 2025
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Partial frozen scan
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3
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296
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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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211
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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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485
|
November 28, 2025
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vdW-TS (MBDVDW) vibrational frequencies
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15
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472
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November 27, 2025
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neo-scf calculations
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1
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212
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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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209
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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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587
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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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638
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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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459
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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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233
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November 20, 2025
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Obtaining cube file for mo's, suggesting bond breaking
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2
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220
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November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
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318
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November 18, 2025
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How to set broken‑symmetry state?
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7
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322
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November 17, 2025
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Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
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11
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865
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November 11, 2025
|
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“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1
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249
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November 9, 2025
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Cannot escape an imaginary frequency
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1
|
309
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November 7, 2025
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Limited support for analytic Hessians in Q-Chem
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10
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1106
|
November 6, 2025
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How does IQmol calculate the center of mass of a molecule?
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1
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283
|
November 1, 2025
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TSVDW and MBD crashes
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1
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244
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October 30, 2025
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