|
$reorder_mo not affecting beta orbitals as expected
|
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4
|
523
|
January 9, 2026
|
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Conceptual question regarding the applicability of SF-TDDFT method
|
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1
|
500
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
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2
|
383
|
January 9, 2026
|
|
ALMO_EDA job failure
|
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1
|
466
|
January 9, 2026
|
|
Qchem randomly aborting
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3
|
442
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January 7, 2026
|
|
How to work with intermolecular distance?
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1
|
479
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
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3
|
557
|
January 3, 2026
|
|
Facing issue with spin-contamination
|
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1
|
507
|
December 29, 2025
|
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Gradient/Force print in cartesian format for each element
|
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1
|
473
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
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1
|
490
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
597
|
December 23, 2025
|
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Basis set compatibility issue
|
|
3
|
1183
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
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1
|
627
|
December 18, 2025
|
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
598
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
498
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
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1
|
498
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
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3
|
594
|
December 12, 2025
|
|
Machine learned PES
|
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1
|
386
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
440
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
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1
|
318
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
829
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
767
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
339
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
324
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
1104
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
945
|
November 24, 2025
|
|
Second Derivative for DC-DFT
|
|
9
|
800
|
November 21, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
361
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
|
|
0
|
346
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
|
2
|
330
|
November 19, 2025
|