THeSeuSS

THeSeuSS (THz Spectra Simulations Software) 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.

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