ORCA MCP Server

What is ORCA MCP Server?

A Model Context Protocol (MCP) server for ORCA quantum chemistry software that provides intelligent tools for generating, validating, and optimizing ORCA input files. It is designed for quantum chemistry researchers and computational chemists.

How to use ORCA MCP Server?

Install Node.js 18+, npm or yarn, and TypeScript 5.0+. Run npm install and npm run build. Use with any MCP-compatible client via stdio transport. Example configuration for Claude Desktop: set command to node, args to the path of the built index.js. The server exposes tools like generate_input_file, validate_input_syntax, and suggest_keywords. Components can also be used programmatically in TypeScript/JavaScript.

Key features of ORCA MCP Server

• Generates complete ORCA input files from molecular coordinates and parameters
• Validates ORCA input syntax and detects common errors
• Recommends optimal basis sets, SCF settings, and memory configurations
• Analyzes SCF convergence failures and suggests fixes
• Supports multiple calculation types (single point, optimization, frequency, TD-DFT, etc.)
• Accepts XYZ and internal coordinate formats

Use cases of ORCA MCP Server

• Generate a DFT geometry optimization input file for a small molecule
• Validate an ORCA input file before submission to avoid runtime errors
• Get keyword suggestions for a coupled cluster calculation
• Troubleshoot SCF convergence problems in a heavy element calculation
• Programmatically generate input templates for batch calculations