Arkane is a Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software. It is used for calculating species thermodynamic properties, high-pressure-limit rate coefficients, and pressure-dependent rate coefficients from quantum chemical calculations. Arkane is compatible with a variety of ab initio quantum chemistry software programs: Gaussian, Q-Chem, Molpro, Orca, Psi4, and TeraChem.
Arkane is distributed via the RMG-Py repository as a root module.
Please follow the installation instructions for RMG-Py.
A. Grinberg Dana, M.S. Johnson, J.W. Allen, S. Sharma, S. Raman, M. Liu, C.W. Gao, C.A. Grambow, M.J. Goldman, D.S. Ranasinghe, R.J. Gillis, A.M. Payne, Y.-P. Li, X. Dong, K.A. Spiekermann, H. Wu, E.E. Dames, Z.J. Buras, N.M. Vandewiele, N.W. Yee, S.S. Merchant, B. Buesser, C.A. Class, C.F. Goldsmith, R.H. West, W.H. Green, "Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software", International Journal of Chemical Kinetics 2023, 55(6), 300-323.
DOI: 10.1002/kin.21637
Please see the Contributor Guidelines for details on how to contribute to RMG-Py or RMG-database.
Please post any issues you may have to the issues page or drop in to the chat room or email rmg_dev@mit.edu if you have questions.
Arkane is distributed via the RMG-Py repository. RMG is a free, open-source software package (distributed under the MIT/X11 license).