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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 1962 November 22, 2024
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1 135 November 10, 2026
S^2 in EOM jobs
Questions
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MRSF-TDDFT triplet-state calculation does not converge
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3 216 October 22, 2026
how to interpret Q-chem output file from Spartan26?
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1 163 October 21, 2026
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Questions
1 153 October 20, 2026
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Questions
7 1825 October 20, 2026
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4 402 October 8, 2026
Best charge analysis options
Questions
1 236 October 5, 2026
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Questions
6 402 September 30, 2026
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Questions
1 343 September 28, 2026
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Questions
0 264 September 24, 2026
Q-Chem Webinar 90: Modeling materials with Q-Chem 7: overview of QCPBC and what's coming next
Webinars
0 345 September 22, 2026
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Questions
1 346 September 16, 2026
Dyson orbitals between EOM-IP and EOM-DIP states with a CAP active
Questions
0 340 September 2, 2026
Frequency calculation stalls during CPSCF/CPCM-SWIG Hessian step
Questions
3 363 August 31, 2026
Spherical or Cartesian
Questions
4 412 August 26, 2026
r2scan very slow (not scf but doing extra calculations)
How To
1 356 August 20, 2026
Structure Beakdown duing QM/MM calculation
Questions
1 344 August 17, 2026
Q-Chem Webinar 89: M-Chem
Webinars
0 334 August 13, 2026
NAC rem variable error
Questions
1 408 August 5, 2026
ALMO_EDA job failure
Questions
3 954 August 10, 2026
BSSE error input file
Questions
5 961 August 10, 2026
Electron Coupling Calculation with CDFT and CDFT-CI approach
Questions
0 425 August 5, 2026
Webinar 88: What's new in Q-Chem 7
Announcements
0 427 July 28, 2026
CDFT-CI convergence issue
Questions
1 462 July 26, 2026
BOMD of two cationic fragments (coulomb explosion)
Questions
1 471 July 24, 2026
Help with incremental FCI (iFCI) example
Questions
1 1103 March 12, 2023
Some doubt regarding CAP onset
Questions
3 503 July 6, 2026
Calculation of transition density matrices between CVS-ADC(2)-x excited states
Questions
0 420 June 30, 2026