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.

Overview

The ORCA MCP Server is a comprehensive tool designed to assist quantum chemistry researchers and computational chemists in working with ORCA calculations. It provides intelligent assistance for:

• Input File Generation: Automatically generate ORCA input files based on molecular structures and calculation requirements
• Syntax Validation: Validate ORCA input file syntax and detect common errors
• Parameter Optimization: Recommend optimal basis sets, SCF settings, and memory configurations
• Convergence Diagnostics: Analyze failed calculations and suggest fixes
• Keyword Management: Suggest appropriate keywords and detect conflicts

Features

Core Functionality

• 🔧 Input File Generation: Create complete ORCA input files from molecular coordinates and calculation parameters
• ✅ Syntax Validation: Comprehensive validation of ORCA input file syntax with detailed error reporting
• 💡 Keyword Suggestions: Intelligent keyword recommendations based on calculation type and current settings
• 🎯 Parameter Optimization: Smart recommendations for basis sets, SCF settings, and memory allocation
• 🔍 Convergence Diagnostics: Analyze SCF convergence failures and provide targeted solutions

Supported Calculation Types

• Single Point Energy Calculations
• Geometry Optimizations
• Frequency Calculations
• Combined Optimization + Frequency
• TD-DFT (Time-Dependent DFT)
• MP2 and Coupled Cluster methods
• NMR and EPR calculations

Coordinate Format Support

• XYZ Coordinates: Standard Cartesian coordinates
• Internal Coordinates: Z-matrix format
• External Files: References to .xyz and .gzmt files

Installation

Prerequisites

• Node.js 18+
• npm or yarn
• TypeScript 5.0+

Install Dependencies

npm install

Build the Server

npm run build

Run Tests

npm test

Run with Coverage

npm run test:coverage

Usage

As an MCP Server

The server can be used with any MCP-compatible client. Configure your client to connect to this server using stdio transport.

Example configuration for Claude Desktop:

{
  "mcpServers": {
    "orca-mcp-server": {
      "command": "node",
      "args": ["path/to/orca-mcp-server/build/index.js"],
      "env": {}
    }
  }
}

Available Tools

generate_input_file

Generate a complete ORCA input file based on calculation parameters.

Parameters:

• calculation_type (string): Type of calculation ("single_point", "optimization", "frequency", etc.)
• charge (number): Molecular charge
• multiplicity (number): Spin multiplicity
• coordinates_xyz_or_internal (string, optional): Molecular coordinates
• keywords (array, optional): Additional ORCA keywords
• accuracy_level (string, optional): "low", "medium", or "high"
• blocks (object, optional): Custom parameter blocks

Example:

{
  "calculation_type": "optimization",
  "charge": 0,
  "multiplicity": 1,
  "coordinates_xyz_or_internal": "C 0.0 0.0 0.0\nH 0.0 0.0 1.0\nH 0.0 1.0 0.0\nH 1.0 0.0 0.0",
  "keywords": ["B3LYP", "def2-SVP"],
  "accuracy_level": "medium"
}

validate_input_syntax

Validate the syntax of an ORCA input file and detect common errors.

Parameters:

• inputContent (string): Complete ORCA input file content

Returns:

• Validation status and detailed error reports

suggest_keywords

Get keyword suggestions based on calculation type and current keywords.

Parameters:

• calculation_type (string): Intended calculation type
• current_keywords (array, optional): Already present keywords

Returns:

• Recommended and optional keywords with explanations

Programming Interface

You can also use the server components directly in your TypeScript

... View full README on GitHub