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chem-dft-orca-advanced-calculation

Official

Run advanced custom ORCA quantum methods.

Education & Research#orca#dft#quantum chemistry#input generation#output parsing#excited states
Authorlearningmatter-mit
Version1.0.0
Installs0

System Documentation

What problem does it solve?

This Skill solves the problem of needing advanced ORCA quantum chemistry capabilities that aren’t exposed through higher-level wrappers, by generating a correct ORCA input from scratch and running it end-to-end for custom methods and settings.

Core Features & Use Cases

  • Custom ORCA input construction: Builds .inp files for advanced electronic-structure setups, including multi-reference methods, excited states, relativistic effects, advanced SCF options, and NMR/EPR properties.
  • Deterministic execution workflow: Runs ORCA using the ORCA_BINARY_PATH environment variable and produces a working output directory with standard ORCA artifacts.
  • Structured result extraction: Captures final electronic energy and supports parsing additional properties (energies, orbitals, frequencies, thermochemistry) via the included parser script.

Quick Start

Ask the AI to run an advanced ORCA calculation by providing your desired ORCA keywords and an XYZ file, then execute the skill runner to produce calculation_results.json and parsed outputs.

Dependency Matrix

Required Modules

None required

Components

scripts

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: chem-dft-orca-advanced-calculation
Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#chem-dft-orca-advanced-calculation

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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