orca

The ORCA MCP Server provides intelligent support for generating, validating, and optimizing ORCA input files within the Model Context Protocol (MCP) ecosystem. It offers tools to automatically construct ORCA input blocks from molecular coordinates and calculation settings, validate syntax to catch common mistakes early, and propose optimized keywords, basis sets, SCF settings, and memory configurations. In practice, you can connect a compatible MCP client to this server via stdio transport and issue commands such as generate_input_file, validate_input_syntax, and suggest_keywords to streamline ORCA workflow automation.

To get started, deploy the server in your environment and configure your MCP client to point to the server instance. Use the provided tools to generate complete ORCA input files for a given molecule, validate those inputs, and retrieve keyword and parameter recommendations tailored to your calculation type (single_point, optimization, frequency, TD-DFT, MP2/CC, NMR/EPR, etc.). The server supports multiple coordinate formats (XYZ Cartesian, internal Z-matrix, and references to external XYZ/.gzmt files) and can tailor input templates to your chosen calculation type and accuracy level.

Prerequisites:

• Node.js 18+ (recommended)
• npm or yarn
• TypeScript 5.0+ (for development and build)

Setup steps:

1. Install dependencies

npm install

2. Build the server

npm run build

3. Run tests (optional but recommended during development)

npm test

4. Run tests with coverage (optional)

npm run test:coverage

5. Start the MCP server (example)

node path/to/orca-mcp-server/build/index.js

Prerelease notes: Ensure your environment has the necessary compilers and TypeScript tooling if you plan to develop or customize the server components. If you maintain a containerized deployment, you can adapt the build outputs into your docker workflow.

Tips and caveats:

• Ensure Node.js version compatibility with your deployment environment (18+ is recommended by the project).
• When configuring clients, keep the env fields in mcp_config where you can specify any required environment variables for runtime (e.g., specific ORCA-related paths or resource limits).
• The server provides keyword recommendations and convergence diagnostics to aid in constructing robust ORCA inputs; use these to iteratively refine your calculation templates.
• For heavy computations, consider setting memory-related options (e.g., SCF memory, basis set size) according to available system resources and the complexity of the system.
• If you encounter syntax validation errors, use the validate_input_syntax tool to obtain detailed error reports and adjust the input content accordingly.
• Typical coordinate formats supported include XYZ, Z-matrix, and external file references; ensure the coordinates you pass align with the chosen calculation type for best results.