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========
THeSeuSS
========


**THeSeuSS** (**TH**\ z **S**\ pectra **S**\ imulations **S**\ oftware) is an open source, advanced, automated Python platform designed to simulate IR, Raman and THz spectra for both periodic and non-periodic systems.

Utilizing Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) methods, ``THeSeuSS`` offers robust capabilities for detailed vibrational spectra simulations. With its user-friendly interface and seamless integration with established computational chemistry software (``FHIaims`` for DFT and ``DFTB+`` for DFTB calculations), ``THeSeuSS`` significantly enhances the accessibility and applicability of advanced spectroscopic simulations, supporting research and development in chemical, pharmaceutical, and material sciences.


How to cite THeSeuSS
====================

If you have used ``THeSeuSS`` in your research, please cite the following article:

Boziki, A., Mebenga, F. N., Fernandes, P., & Tkatchenko, A. (2024). A Journey with THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids. arXiv preprint arXiv:2409.06597.

Acknowledgements
================

.. image:: _static/acknowledgements.png 
        :width: 700