GoodVibes

GoodVibes is an in-house Python package from the Paton group designed to compute thermochemical values from electronic structure frequency calculations. This program allows a user to collect energy, enthalpy, entropy, and free energies from quantum chemistry output files at variable temperatures and concentrations, while applying a variety of useful corrections including quasi-harmonic entropy corrections, zero-point energy corrections, and frequency scaling. Other features include Boltzmann averaging, relative energy and thermochemistry calculations and plotting, and duplicate checking.

Publication is available here

Documentation can be found in the Readme here