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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 1950 November 22, 2024
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MRSF-TDDFT triplet-state calculation does not converge
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3 208 October 22, 2026
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1 158 October 21, 2026
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1 150 October 20, 2026
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7 1808 October 20, 2026
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4 393 October 8, 2026
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1 232 October 5, 2026
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6 392 September 30, 2026
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1 339 September 28, 2026
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Questions
0 256 September 24, 2026
Q-Chem Webinar 90: Modeling materials with Q-Chem 7: overview of QCPBC and what's coming next
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0 339 September 22, 2026
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Questions
1 340 September 16, 2026
Dyson orbitals between EOM-IP and EOM-DIP states with a CAP active
Questions
0 336 September 2, 2026
Frequency calculation stalls during CPSCF/CPCM-SWIG Hessian step
Questions
3 351 August 31, 2026
Spherical or Cartesian
Questions
4 402 August 26, 2026
r2scan very slow (not scf but doing extra calculations)
How To
1 352 August 20, 2026
Structure Beakdown duing QM/MM calculation
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1 337 August 17, 2026
Q-Chem Webinar 89: M-Chem
Webinars
0 332 August 13, 2026
NAC rem variable error
Questions
1 399 August 5, 2026
ALMO_EDA job failure
Questions
3 944 August 10, 2026
BSSE error input file
Questions
5 957 August 10, 2026
Electron Coupling Calculation with CDFT and CDFT-CI approach
Questions
0 418 August 5, 2026
Webinar 88: What's new in Q-Chem 7
Announcements
0 419 July 28, 2026
CDFT-CI convergence issue
Questions
1 453 July 26, 2026
BOMD of two cationic fragments (coulomb explosion)
Questions
1 468 July 24, 2026
Help with incremental FCI (iFCI) example
Questions
1 1099 March 12, 2023
Some doubt regarding CAP onset
Questions
3 498 July 6, 2026
Calculation of transition density matrices between CVS-ADC(2)-x excited states
Questions
0 413 June 30, 2026