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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 1794 November 22, 2024
Discrepancy in excited-state frequency calculations
Questions
5 62 September 30, 2026
ALMO-FODFT Compatibility with Double-Hybrid Functionals in Q-Chem
Questions
1 150 September 28, 2026
SA-SF-TDDFT crash
Questions
1 84 September 26, 2026
Issues with Bonded ALMO-EDA calculations
Questions
0 55 September 24, 2026
Q-Chem Webinar 90: Modeling materials with Q-Chem 7: overview of QCPBC and what's coming next
Webinars
0 107 September 22, 2026
Does BrianQC support CDFT-CI / legacy SCF engine in Q-Chem7?
Questions
1 113 September 16, 2026
Dyson orbitals between EOM-IP and EOM-DIP states with a CAP active
Questions
0 140 September 2, 2026
Frequency calculation stalls during CPSCF/CPCM-SWIG Hessian step
Questions
3 169 August 31, 2026
Spherical or Cartesian
Questions
4 197 August 26, 2026
r2scan very slow (not scf but doing extra calculations)
How To
1 167 August 20, 2026
Structure Beakdown duing QM/MM calculation
Questions
1 168 August 17, 2026
Q-Chem Webinar 89: M-Chem
Webinars
0 185 August 13, 2026
NAC rem variable error
Questions
1 233 August 5, 2026
ALMO_EDA job failure
Questions
3 745 August 10, 2026
BSSE error input file
Questions
5 800 August 10, 2026
Electron Coupling Calculation with CDFT and CDFT-CI approach
Questions
0 236 August 5, 2026
Webinar 88: What's new in Q-Chem 7
Announcements
0 267 July 28, 2026
CDFT-CI convergence issue
Questions
1 273 July 26, 2026
BOMD of two cationic fragments (coulomb explosion)
Questions
1 303 July 24, 2026
Help with incremental FCI (iFCI) example
Questions
1 976 March 12, 2023
Some doubt regarding CAP onset
Questions
3 333 July 6, 2026
Calculation of transition density matrices between CVS-ADC(2)-x excited states
Questions
0 274 June 30, 2026
Unexpected Energy Ordering in TDDFT Nonequilibrium PCM
Questions
1 305 June 24, 2026
Amber force field generation
Questions
3 404 June 23, 2026
What sort of SCF calculations are supported with external fields?
Questions
5 414 June 16, 2026
CDFT-CI Coupling convergence issue
Questions
5 426 June 15, 2026
ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System
Questions
6 518 June 13, 2026
Lowering amplitude threshold when doing eom CCSD job
Questions
0 309 June 11, 2026
Error in RI-EA-CC2 calculation
Questions
4 576 June 7, 2026