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Report SCF (HF/DFT) Convergence Issues
Questions

Dear Q-Chem Community, If you have any SCF (HF/DFT) jobs that are time-consuming or are facing convergence difficulties with Q-Chem, please send them to support@q-chem.com with the subject line “SCF Convergence Issue” t…

3 1046 November 22, 2024
Machine learned PES
Questions
0 3 December 1, 2025
Partial frozen scan
Questions
3 49 November 29, 2025
Dipole Moments with MBD dispersion
Questions
1 41 November 28, 2025
Correlation consistent basis sets and effective core potentials should be included?
Questions
1 46 November 28, 2025
vdW-TS (MBDVDW) vibrational frequencies
Questions
15 65 November 27, 2025
neo-scf calculations
Questions
1 35 November 25, 2025
aug-cc-pV(n+d)Z basis sets
Questions
1 34 November 25, 2025
Cannot get rid of Imaginary Frequency
Questions
3 67 November 25, 2025
TDA with RSH giving negative triplet excitation
Questions
11 125 November 24, 2025
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
Questions
3 321 November 21, 2025
Second Derivative for DC-DFT
How To
9 220 November 21, 2025
TD-DFT geometry optimization using IEFPCM solvation model
Questions
1 59 November 20, 2025
Webinar 83: Coupled Cluster Developments in Q-Chem
Webinars
0 58 November 20, 2025
Obtaining cube file for mo's, suggesting bond breaking
Questions
2 54 November 19, 2025
Trouble using EOM-CCSD, with frozen core
Questions
6 87 November 19, 2025
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
Questions
3 71 November 18, 2025
How to set broken‑symmetry state?
Questions
7 109 November 17, 2025
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
Questions
11 467 November 11, 2025
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
Questions
1 105 November 9, 2025
Cannot escape an imaginary frequency
Questions
1 135 November 7, 2025
Limited support for analytic Hessians in Q-Chem
Questions
10 848 November 6, 2025
How does IQmol calculate the center of mass of a molecule?
Questions
1 128 November 1, 2025
TSVDW and MBD crashes
Questions
1 130 October 30, 2025
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
Questions
4 267 October 27, 2025
SCF convergence issue with diffuse functions on basis set
Questions
27 504 October 22, 2025
Crash upon frequency calculations with range separated bybrid
Questions
1 218 October 21, 2025
Cryptic import_xcfunc warning
Questions
10 342 October 20, 2025
What sort of RI techniques are safe to use with different types of SCF?
Questions
3 248 October 16, 2025
RI worsens SCF timings
Questions
4 264 October 16, 2025