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Visualization/export of SF-TDDFT orbitals
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5
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558
|
January 27, 2026
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Error while running frequency calculation
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4
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365
|
January 27, 2026
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Frozen atoms move during optimization
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2
|
438
|
January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
|
292
|
January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
309
|
January 20, 2026
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MRSF Transition dipole moment
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2
|
356
|
January 20, 2026
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Single Na ion calculation using MP2
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2
|
357
|
January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
|
329
|
January 13, 2026
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Which value to choose when calculating SOC?
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3
|
373
|
January 13, 2026
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
335
|
January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
|
452
|
January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
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4
|
381
|
January 9, 2026
|
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Conceptual question regarding the applicability of SF-TDDFT method
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1
|
371
|
January 9, 2026
|
|
Error in EDA 2 calculation
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2
|
261
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
355
|
January 9, 2026
|
|
Qchem randomly aborting
|
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3
|
300
|
January 7, 2026
|
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Facing issue with spin-contamination
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1
|
382
|
December 29, 2025
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Gradient/Force print in cartesian format for each element
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1
|
364
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
379
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
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3
|
461
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
839
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
424
|
December 18, 2025
|
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
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5
|
455
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
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|
1
|
386
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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|
1
|
381
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
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|
3
|
456
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
317
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
354
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
251
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
708
|
November 28, 2025
|