CanTherm

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

 

 

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