ARC - Automated Rate Calculator v1.1.0¶
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, InChI, or adjacency lists), and automatically executes, tracks, and processes 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).
ARC is written in Python 3.7, and was made open-source under the MIT licence.
We use ARC to facilitate our research and have made it available as a benefit to the community in the hopes that others may find it useful as well. The code is hosted on GitHub, which is where comments, issues, and community contributions are welcomed.
The following pages describe how to install and execute ARC, show some advanced features and what to expect from its output.
Documentation Contents¶
- Installation instructions
- Running ARC
- Examples
- Advanced Features
- Flexible coordinates (xyz) input
- Specify a specific job type to execute
- Levels of theory
- Adaptive levels of theory
- Control job memory allocation
- Using a fine DFT grid for optimization
- Rotor scans
- ND Rotor scans
- Electronic Structure Software Settings
- Troubleshooting
- ESS check files
- Frequency scaling factors
- Isomorphism checks
- Using a non-default project directory
- Visualizing molecular orbitals (MOs)
- Consider a specific diastereomer
- Don’t generate conformers for specific species
- Writing an ARC input file using the API
- Calculating BDEs (bond dissociation energies)
- Disable comparisons with the RMG database
- Use solvent corrections
- Batch delete ARC jobs
- Choose modified/classical Arrhenius equation form for rate coefficient fitting
- Output
- ARC’s API
- Standalone tools
- Media
- Release notes
- Credits
- Contribute
- How to cite ARC
- Licence