|
Frozen atoms move during optimization
|
|
2
|
391
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
257
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
278
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
314
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
314
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
295
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
330
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
304
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
421
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
336
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
334
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
233
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
316
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
273
|
January 7, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
349
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
327
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
345
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
419
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
735
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
384
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
413
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
348
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
350
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
414
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
295
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
329
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
240
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
601
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
546
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
243
|
November 25, 2025
|