Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1200, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2021.113249
Keywords
Thermochemistry; Free energy; Entropy; Molecular vibration; Frequency scale factor; Harmonic approximation
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This article presents a code named Shermo for calculating various thermochemistry data, which is compatible with mainstream quantum chemistry codes and has many unique advantages. The Shermo program aims to bring great convenience to quantum chemists in their daily research by providing clear output information and support for various functions.
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.
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