orca-mcp-server
If you are the rightful owner of orca-mcp-server and would like to certify it and/or have it hosted online, please leave a comment on the right or send an email to henry@mcphub.com.
The ORCA MCP Server is a tool designed to assist researchers in generating, validating, and optimizing input files for ORCA quantum chemistry software.
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, syntax validation, parameter optimization, convergence diagnostics, and keyword management. The server supports various calculation types, including single point energy calculations, geometry optimizations, frequency calculations, TD-DFT, MP2, and coupled cluster methods, as well as NMR and EPR calculations. It also supports multiple coordinate formats, such as XYZ coordinates, internal coordinates, and external files. The server is built using Node.js and TypeScript, ensuring robust performance and type safety. It can be integrated with any MCP-compatible client, providing a seamless experience for users.
Features
- 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.
Tools
generate_input_file
Generate a complete ORCA input file based on calculation parameters.
validate_input_syntax
Validate the syntax of an ORCA input file and detect common errors.
suggest_keywords
Get keyword suggestions based on calculation type and current keywords.