Shermo: A General Code for Calculating Molecular Thermochemistry Properties
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 w...
| Main Authors: | , |
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| Format: | Other/Unknown Material |
| Language: | unknown |
| Published: |
American Chemical Society (ACS)
2020
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.26434/chemrxiv.12278801 https://ndownloader.figshare.com/files/22706231 |
| Summary: | 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. |
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