CanTherm 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.
CanTherm can also estimate pressure-dependent phenomenological rate coefficients \(k(T,P)\) for unimolecular reaction networks of arbitrary complexity. The approach is to first generate a detailed model of the reaction network using the one-dimensional master equation, then apply one of several available model reduction methods of varying accuracy, speed, and robustness to simplify the detailed model into a set of phenomenological rate coefficients. The result is a set of \(k(T,P)\) functions suitable for use in chemical reaction mechanisms.
CanTherm is written in the Python programming language to facilitate ease of development, installation, and use.
CanTherm is provided as free, open source code under the terms of the MIT/X11 License. The full, official license is reproduced below
Copyright (c) 2002-2017 Prof. William H. Green (firstname.lastname@example.org), Prof. Richard H. West (email@example.com) and the RMG Team (firstname.lastname@example.org) Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the 'Software'), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.