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Manuscript Title: Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Authors: Connie W. Gao, Joshua W. Allen, William H. Green, Richard H. West
Program title: RMG
Catalogue identifier: AEZW_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 203(2016)212
Programming language: Python.
Computer: Windows, Ubuntu, and Mac OS computers with relevant compilers.
Operating system: Unix/Linux/Windows.
RAM: 1 GB minimum, 16 GB or more for larger simulations
Keywords: Chemical kinetics, Combustion, Automatic reaction mechanism generation, Rate-based algorithm.
PACS: 34.50.Lf, 31.15.-p.
Classification: 16.12.

External routines: RDKit, OpenBabel, DASSL, DASPK, DQED NumPy, SciPy

Nature of problem:
Automatic generation of chemical kinetic mechanisms for molecules containing C, H, O, S, and N.

Solution method:
Rate-based algorithm adds most important species and reactions to a model, with rate constants derived from rate rules and other parameters estimated via group additivity methods.

Additional comments:
The RMG software package also includes CanTherm, a tool for computing the thermodynamic properties of chemical species and both high-pressure-limit and pressure-dependent rate coefficients for chemical reactions using the results of quantum chemical calculations. CanTherm is compatible with a variety of ab initio quantum chemistry software programs, including but not limited to Gaussian, MOPAC, QChem, and MOLPRO.

Running time:
From 30 seconds for the simplest molecules, to up to several weeks, depending on the size of the molecule and the conditions of the reaction system chosen.