Shermo: A General Code for Calculating Molecular Thermochemistry Properties

2020-05-18T12:40:56Z (GMT) by Tian Lu qinxue chen
Calculation of molecular thermodynamic quantities is one of the most frequently involved task in daily quantum chemistry studies. In this article, we present a general, stand-alone, powerful and flexible code named Shermo for calculating various common thermochemistry data. This code is compatible with Gaussian, ORCA, GAMESS-US and NWChem and has many unique advantages: the output information is very easy to comprehend; thermodynamic quantities can be fully decomposed to contributions of various sources; temperature and pressure can be conveniently scanned; two quasi-rigid-rotor harmonic oscillator (quasi-RRHO) models are supported to properly deal with 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. We hope the Shermo program will bring great convenience to quantum chemists. This code can be freely obtained at