chem-dft-orca-advanced-calculation
bylearningmatter-mit· 60 skills
Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.
How to install chem-dft-orca-advanced-calculation?
learningmatter-mit/atomisticskills/chem-dft-orca-advanced-calculation
$npx -y skills add learningmatter-mit/atomisticskills --skill chem-dft-orca-advanced-calculationInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/learningmatter-mit/atomisticskills" --skill "learningmatter-mit/atomisticskills/chem-dft-orca-advanced-calculation"` 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/learningmatter-mit/atomisticskills" that are relevant to the current task. Run `npx skills add "https://github.com/learningmatter-mit/atomisticskills"` and select the relevant skills, then follow their instructions.
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