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ARC - Automated Rate Calculator is a software for automating electronic structure calculations relevant for chemical kinetic modeling. ARC has many advanced options, yet at its core it is simple: it accepts 2D graph representations of chemical species (e.g., SMILES or adjacency lists), and automatically executes, tracks, and process relevant electronic structure jobs on user-defined servers. The principal outputs of ARC are thermodynamic properties (H, S, Cp) and high-pressure limit kinetic rate coefficients for the defined species and reactions. (Note that automating transition states is still in progress).
The purpose of this wiki is to provide information relevant for developers not found in the documentation. For other information, please see the links below:
- Read the Documentation
- View the latest source code: Github Source Code
- Post issues and bugs on the Github Issues Page
- ARC's Roadmap: Describe features we'd like to implement in ARC.
- ARC Contributor Guidelines: Process for contributing to ARC.
- Making a new release: Process for making a new ARC release.