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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…

3 295 November 22, 2024
CASSCF optimization file read error; PES scans
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wb97M-v convergence issue
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2 27 March 31, 2025
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1 31 March 28, 2025
Non adiabatic coupling
Questions
1 36 March 26, 2025
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2 51 March 25, 2025
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Questions
1 38 March 21, 2025
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2 65 March 21, 2025
Non adiabatic coupling for internal conversion rate
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4 90 March 21, 2025
How to interpret non adiabati coupling output
Questions
3 67 March 21, 2025
How to Save Localized Orbitals?
How To
3 58 March 20, 2025
Frequency calculation
Questions
4 56 March 20, 2025
Dimer Method in Q-Chem 6.2
Questions
4 55 March 20, 2025
Excited state optimisation and frequency
Questions
1 51 March 19, 2025
NMR jobs with triplet ground states
Questions
7 465 March 19, 2025
Creation of wfx files
Questions
4 64 March 18, 2025
T1 optimization in solution
Questions
12 167 March 18, 2025
How to run wB97X-D3BJ or wB97X-D4?
Questions
2 65 March 15, 2025
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
Questions
2 60 March 13, 2025
Vertical models of PES
Questions
4 59 March 12, 2025
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How To
2 93 March 3, 2025
Dispersion correction
Questions
11 103 February 27, 2025
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How To
2 79 February 21, 2025
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Questions
3 129 February 20, 2025
Setting up cluster in IQmol: host not found
Questions
2 87 February 20, 2025
Best method for large systems
Questions
9 138 February 20, 2025
NTOs between triplet excited states
Questions
2 74 February 19, 2025
Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
Webinars
0 83 February 13, 2025