|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
272
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
313
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
277
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
398
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
312
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
311
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
217
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
287
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
249
|
January 7, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
328
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
302
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
316
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
399
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
672
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
361
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
395
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
327
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
334
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
393
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
284
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
323
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
230
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
563
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
524
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
235
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
226
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
686
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
718
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
3
|
474
|
November 21, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
258
|
November 20, 2025
|