|
Gradient/Force print in cartesian format for each element
|
|
1
|
248
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
264
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
|
|
3
|
324
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
558
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
|
|
1
|
309
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
340
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
281
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
285
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
341
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
255
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
293
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
209
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
474
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
467
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
207
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
204
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
573
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
626
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
3
|
457
|
November 21, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
229
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
|
2
|
218
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
|
3
|
286
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
|
7
|
316
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
854
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
245
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
305
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
1103
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
|
1
|
279
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
|
1
|
242
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
486
|
October 27, 2025
|