Use when working with quantum chemistry (QM) and DFT calculations. Covers DFT functional/basis set selection, ORCA input/output, xTB semi-empirical methods (GFN2, CREST), PySCF Python-native QM, and standard workflows (geometry opt, frequencies, NMR, TD-DFT, reaction barriers, RESP charges).
How to install qm-dft?
kdevos12/alkyl/qm-dft
$npx -y skills add kdevos12/alkyl --skill qm-dftInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/kdevos12/alkyl" --skill "kdevos12/alkyl/qm-dft"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/kdevos12/alkyl" that are relevant to the current task. Run `npx skills add "https://github.com/kdevos12/alkyl"` and select the relevant skills, then follow their instructions.
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