Arkane (Automated Reaction Kinetics and Network Exploration) is a tool for computing the thermodynamic properties of chemical species and high-pressure-limit rate coefficients for chemical reactions using the results of a quantum chemistry calculation. Thermodynamic properties are computed using the rigid rotor-harmonic oscillator approximation with optional corrections for hindered internal rotors. Kinetic parameters are computed using canonical transition state theory with optional tunneling correction. Arkane is developed and distributed as part of RMG-Py, but can be used as a stand-alone application for Thermochemistry, Transition State Theory, and Master Equation chemical kinetics calculations.
Github developer’s page: https://github.com/ReactionMechanismGenerator/RMG-Py (Arkane is bundled with RMG-Py)
User documentation: Arkane Documentation