orca-mcp-server

3.5

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.

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.