Basis Set Converter Web Application

The following is the Web Application built using Python, BSE and Streamlit that allows inter-conversion between various basis set formats used by different Quantum Chemistry Softwares.

Web App

You can also open this link to go full screen.

The main motivation behind creating the tool was to convert the Crystal basis sets and ECPs to Turbomole format.
Most of the commonly used basis sets can already be found in various formats at the https://www.basissetexchange.org/, with the exception of Crystal basis sets.

Crystal basis sets can be found at this link: https://www.crystal.unito.it/basis-sets.php

The user can then copy a particular basis set and paste it in the web app to convert it to Turbomole format.

Supported formats:
1. Turbomole
2. Crystal
3. MolPro
4. QChem
5. NWChem
6. Orca
7. Gaussian
8. Dalton

The tool/web app was created in the group of Prof. Dr. Marek Sierka, by Manas Sharma.

For more details relating to code, please refer to the GitHub repo: https://github.com/manassharma07/Basis_Set_Format_Converter

YouTube Tutorial

basis set quantum chemistry inter conversion turbomole crystal

PhD researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to develop Physics related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
[wpedon id="7041" align="center"]

Leave a Reply

Your email address will not be published. Required fields are marked *