Shermo: A general code for calculating molecular thermochemistry properties

• Published in: Computational and theoretical chemistry Vol. 1200; p. 113249
• Main Authors: Lu, Tian, Chen, Qinxue
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2021
• Subjects: Entropy; Free energy; Frequency scale factor; Harmonic approximation; Molecular vibration; Thermochemistry; Entropy; Molecular vibration; Thermochemistry; Frequency scale factor; Harmonic approximation; Free energy
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2021.113249

This article introduces our new code named Shermo, which is a general, stand-alone, very easy-to-use, flexible and powerful program for calculating various molecular thermochemistry data. Shermo greatly facilitates quantum chemistry studies of chemical substances. This code is freely available at http://sobereva.com/soft/shermo. [Display omitted] •Quasi-RRHO thermodynamic model is supported by Shermo.•Very detailed components of thermodynamic data can be printed by Shermo to gain a deep insight.•Frequency scaling factors for various components of thermodynamic data can be individually specified in Shermo.•Variation of various thermodynamic data with respect to temperature and pressure can be easily studied.•Conformation/configuration weights and weighted thermodynamic data can be obtained by Shermo. 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.