Shermo:A general code for calculating molecular thermodynamic properties



Latest version:2.0.2 (Release date: 2020-Jul-13)

Developer

Dr. Tian Lu (sobereva[at]sina.com. Beijing Kein Research Center for Natural Sciences, China)

Citation

If Shermo is utilized in your study, currently please cite it in your paper as follows:

Tian Lu, Qinxue Chen, Shermo: A general code for calculating molecular thermodynamic properties, ChemRxiv (2020) DOI: 10.26434/chemrxiv.12278801

PS: This preprint article has been submitted to an academic journal. After publishing, the preprint shown above will be updated to the journal version.

Download

Manual (with examples): Shermo_manual_2.0.2.pdf

Executable file: Shermo_2.0.2.zip (including executable files of Windows and Linux platforms)

The source code of Shermo (written in Fortran) can be freely obtained upon request.

Introduction

Shermo program is a free, general, easy-to-use and flexible code for calculating molecular thermochemistry data based on ideal gas assumption. Although most quantum chemistry programs have their own codes used to calculate thermochemistry data after performing frequency analysis, they are not as powerful and flexible as Shermo, and usually their outputs are inconvenient to read.

Features of Shermo

Update History

2020-Jul-12: Version 2.0.2. Fixed a bug: Rotation symmetry number cannot be identified for molecule of Td point group

2020-May-20: Version 2.0.1. Fixed the bug of loading frequency scale factor for heat capacity

2020-May-14: Updated version 2.0. Now electronic energy can be directly specified via the "E" parameter, and in the conformation weighted calculation, electronic energies can be directly specified in the list file.

2020-May-12: Initial release of version 2.0