Thermodynamics calculator

Calculate thermodynamic data (S298, H298, and Cp(T) from ab initio DFT data (energies and frequencies) providng input thermodynamics files for KMC (Zacros) and MKM (Chemkin and Matlab)

Gerhard R Wittreich, P.E. Created on Fri Mar 31 2017

author wittregr

Adopted from Matlab code written and modified by mVassili Vorotnikov and Geun Ho Gu

This program contains the class objects used to read energy, vibration and molecular configuration data and determine the standard entropy and enthalpy and heat capacities at various temperatures.

class DFT_to_Thermochemistry.Reference(data, dict, Base_path, Tstp=298.15)

SubClass object to add specific fields for reference species

class DFT_to_Thermochemistry.Surface(data, dict)

Class object to populate slab energies for surfaces

class DFT_to_Thermochemistry.Target(data, dict, Base_path, Tstp=298.15)

SubClass object to add specific fields for target surface species

static CreateThermdat(Species, Base_path, Output)

Calculate the seven coefficients for the NASA polynomials for two temperature ranges and output the results in a Chemkin format thermdat file