psi4-single-point-energy
byma-compbio-lab· 58 skills
Use this skill to run a deterministic Psi4 single-point Hartree-Fock energy on a tiny water molecule. Do not use it for production quantum chemistry benchmarking or large basis-set studies.
How to install psi4-single-point-energy?
ma-compbio-lab/skillfoundry/psi4-single-point-energy
$npx -y skills add ma-compbio-lab/skillfoundry --skill psi4-single-point-energyInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/ma-compbio-lab/skillfoundry" --skill "ma-compbio-lab/skillfoundry/psi4-single-point-energy"` 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/ma-compbio-lab/skillfoundry" that are relevant to the current task. Run `npx skills add "https://github.com/ma-compbio-lab/skillfoundry"` and select the relevant skills, then follow their instructions.
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