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Shermo: A General Code for Calculating Molecular Thermochemistry Properties

preprint
submitted on 16.05.2020 and posted on 18.05.2020 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 http://sobereva.com/soft/shermo.

Funding

None

History

Email Address of Submitting Author

sobereva@sina.com

Institution

Beijing Kein Research Center for Natural Sciences

Country

China

ORCID For Submitting Author

0000-0002-1822-1229

Declaration of Conflict of Interest

None

Exports