A grand challenge facing the chemical kinetics science is automated generation of predictive kinetic models to affordably and feasibly predict the reactivity of chemical systems. Often, there are orders of magnitude more parameters required for a model than available from experimental data. At the same time, computational chemistry has advanced to the stage where it has a quantitative predictive capability for reaction rate coefficients, making it an indispensable tool for the development of reliable kinetic models.<br/><br/>We have developed an open-source software tool to facilitate automated computations of species thermodynamic properties and of reaction rate coefficients. The Automated Rate Calculator (ARC) software automates electronic structure calculations (DFT and wavefunction) on high performance/throughput computational servers. It searches for the lowest energy 3D conformer of species, searches for reaction transition states, and performs geometry optimizations, frequency calculations, torsional scans, and single-point energy calculations. ARC incorporates automated troubleshooting techniques and returns thermodynamic properties for species and high-pressure limit reaction rate coefficients. It supports a wide variety of electronic structure software (Gaussian, Q-Chem, Molpro, TeraChem, Orca, and Psi4) and major cluster scheduling software (Slurm, GSE, PBS, HTCondor).<br/><br/>ARC has many advanced features, yet at its core it is simple: It accepts 2D graph representations of chemical species (i.e., SMILES, InChI), 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.

Automated rate calculator (ARC): A tool for automated ab-inito kinetics computations

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