|
Frozen atoms move during optimization
|
|
2
|
399
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
261
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
284
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
319
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
321
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
300
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
334
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
308
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
429
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
340
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
340
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
239
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
322
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
274
|
January 7, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
353
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
333
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
348
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
423
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
752
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
387
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
415
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
352
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
354
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
419
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
295
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
333
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
242
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
616
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
556
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
244
|
November 25, 2025
|