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

Reading Q-Chem log files

Class Description
QchemLog Extract chemical parameters from Q-Chem log files

Reading Molpro log files

Class Description
MolproLog Extract chemical parameters from Molpro log files

Input

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