CanTherm (rmgpy.cantherm)

The rmgpy.cantherm subpackage contains the main functionality for CanTherm, a tool for computing thermodynamic and kinetic properties of chemical species and reactions.

Reading Gaussian log files

Class Description
GaussianLog Extract chemical parameters from Gaussian log files


Class Description
Geometry The three-dimensional geometry of a molecular conformation


Function Description
loadInputFile() Load a CanTherm job input file

Job classes

Class Description
CanTherm Main class for CanTherm jobs
StatMechJob Compute the molecular degrees of freedom for a molecular conformation
ThermoJob Compute the thermodynamic properties of a species
KineticsJob Compute the high pressure-limit rate coefficient for a reaction using transition state theory
PressureDependenceJob Compute the phenomenological pressure-dependent rate coefficients \(k(T,P)\) for a unimolecular reaction network


Exception Description
GaussianError Raised when an error occurs while working with a Gaussian log file