PhelanShao/orca-mcp-server
3.4
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The ORCA MCP Server is a tool designed to assist researchers in generating, validating, and optimizing input files for ORCA quantum chemistry software.
Tools
Functions exposed to the LLM to take actions
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.
Prompts
Interactive templates invoked by user choice
No prompts
Resources
Contextual data attached and managed by the client