|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
207
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
|
|
1
|
156
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
|
1
|
147
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
|
3
|
181
|
December 12, 2025
|
|
Machine learned PES
|
|
1
|
201
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
214
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
156
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
262
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
320
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
147
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
152
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
256
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
335
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
3
|
404
|
November 21, 2025
|
|
Second Derivative for DC-DFT
|
|
9
|
456
|
November 21, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
187
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
|
|
0
|
155
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
|
2
|
160
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
|
3
|
209
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
|
7
|
240
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
678
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
204
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
242
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
994
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
|
1
|
228
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
|
1
|
204
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
399
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
922
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
311
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
470
|
October 20, 2025
|