Shermo: A general code for calculating molecular thermochemistry properties

Abstract

In this article, we present a stand-alone, versatile and flexible code named Shermo for calculating various thermochemistry data. This code is compatible with various mainstream quantum chemistry codes, and has many unique advantages: The output information is very clear and easy to read; thermodynamic quantities can be fully decomposed to contributions of various sources to gain a deeper insight; temperature and pressure can be conveniently scanned; two quasi-rigid-rotor harmonic oscillator (quasi-RRHO) models are supported to properly deal with contributions of low frequencies; different frequency scale factors can be simultaneously specified for calculating different thermodynamic quantities; conformation weighted thermodynamic data can be directly evaluated; the code can be easily run and embedded into shell script to automatically process large amount of systems. We hope the Shermo program will bring great convenience to quantum chemists in their daily research. The Shermo code can be freely obtained at http://sobereva.com/soft/shermo.