PyQTST

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Latest Version 2.0.7

PyQTST is a software package for calculating chemical reaction rate constant by using transition state theory, which is written by Python3. It provides transition state theory calculation for mono-molecular and bi-molecular reactions, and also provides Skodje-Truhlar method to calculate one-dimensional quantum tunneling transmission coefficient that will be used in correcting rate constant. An API for Shermo is also provided by PyQTST.

Github Website: https://github.com/Linqiaosong/PyQTST

PyPI Website: https://pypi.org/project/PyQTST

Online Documents: https://github.com/Linqiaosong/PyQTST/wiki

PyQTST Citation: Q. Lin, PyQTST (version), https://github.com/Linqiaosong/PyQTST, (year)

Installation

You can install PyQTST by using pip or pip3.

such as:

pip install PyQTST

or

pip3 install PyQTST

You can also install PyQTST from Github repo.

such as:

git clone https://github.com/Linqiaosong/PyQTST
cd PyQTST
python setup.py install

Using source code to install is also available.

such as:

tar -zxvf PyQTST-2.*.tar.gz
cd PyQTST-2.*
python setup.py install

API for Shermo

Shermo Website: http://sobereva.com/soft/shermo

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

We strongly recommend adding Shermo path to environment variables.

In Windows System, you can change your environment variables at Control Panel\System and Security\System

In Linux System, you can adding following codes to ~/.bashrc

export PATH=$PATH:/your/shermo/path
export Shermopath=/your/shermo/path