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Single Na ion calculation using MP2
|
|
2
|
291
|
January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
|
276
|
January 13, 2026
|
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Which value to choose when calculating SOC?
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3
|
317
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
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1
|
283
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
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9
|
399
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
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4
|
319
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
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1
|
314
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
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2
|
218
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
298
|
January 9, 2026
|
|
Qchem randomly aborting
|
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3
|
253
|
January 7, 2026
|
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Facing issue with spin-contamination
|
|
1
|
330
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
306
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
324
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
404
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
691
|
December 23, 2025
|
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IEF-PCM for SMD olvation model
|
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1
|
364
|
December 18, 2025
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
398
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
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|
1
|
335
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
336
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
399
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
287
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
324
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
231
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
568
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
525
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
238
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
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1
|
227
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
693
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
725
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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|
3
|
476
|
November 21, 2025
|