The Automated Rate Calculator (ARC) software is a tool for automating electronic structure calculations and attaining thermo-kinetic data relevant for chemical kinetic modeling.
ARC has many advanced features, yet at its core it is simple: It accepts 2D graph representations of chemical species (i.e., SMILES, InChI, or RMG's adjacency list), and automatically executes, tracks, and processes relevant electronic structure calculation jobs on user-defined server(s). The principal outputs of ARC are thermodynamic properties (H, S, Cp) and high-pressure limit kinetic rate coefficients of species and reactions of interest.
ARC's mission is to provide the kinetics community with a well-documented and extensible codebase for automatically calculating species thermochemistry and reaction rate coefficients.
Visit out documentation pages for installation instructions, examples, API, advanced features and more.
This project is licensed under the MIT License - see the LICENSE file for details.
Developers and contributors: Visit ARC's Developer's Guide on the wiki page.
If you have a suggestion or find a bug, please post to our Issues page.
If you are having issues, please post to our Issues page. We will do our best to assist.