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.
Github developer’s page: https://github.com/GreenGroup/RMG-Py (Cantherm is bundled with RMG-Py)
User documentation: http://greengroup.github.io/RMG-Py/users/cantherm/index.html
Short tutorial: Introduction to CanTherm