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SOC for Diabatic-State-Based Methods
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|
3
|
357
|
February 2, 2026
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|
Visualization/export of SF-TDDFT orbitals
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5
|
574
|
January 27, 2026
|
|
Error while running frequency calculation
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4
|
374
|
January 27, 2026
|
|
Frozen atoms move during optimization
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2
|
456
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
299
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
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|
1
|
317
|
January 20, 2026
|
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MRSF Transition dipole moment
|
|
2
|
365
|
January 20, 2026
|
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Single Na ion calculation using MP2
|
|
2
|
368
|
January 16, 2026
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|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
340
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
388
|
January 13, 2026
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|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
343
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
458
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
389
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
379
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
268
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
361
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
306
|
January 7, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
393
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
373
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
387
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
471
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
895
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
435
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
464
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
395
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
392
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
466
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
320
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
359
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
260
|
November 28, 2025
|