|
Error in EDA 2 calculation
|
|
2
|
201
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
260
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
231
|
January 7, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
294
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
277
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
286
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
366
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
605
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
329
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
364
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
297
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
304
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
366
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
271
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
307
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
215
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
513
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
492
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
216
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
215
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
626
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
666
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
3
|
470
|
November 21, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
240
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
|
2
|
229
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
|
3
|
326
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
|
7
|
333
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
891
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
255
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
318
|
November 7, 2025
|