========= VeloxChem

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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments.

Documentation

https://veloxchem.org/

License

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VeloxChem: an electronic structure code

Copyright 2018-2025 VeloxChem developers

VeloxChem is primarily licensed under the 3-Clause BSD License (see <LICENSE>_).

The copyright notices for third-party code used in this project are included in the respective files. See <LICENSE-THIRD-PARTY>_ for details.

Citation

.. image:: https://img.shields.io/badge/WIREs-10.1002%2Fwcms.1457-informational?style=flat-square :alt: WIREs paper :target: https://onlinelibrary.wiley.com/doi/full/10.1002/wcms.1457

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The journal article references describing VeloxChem are:

Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. VeloxChem: A Python‐driven Density‐functional Theory Program for Spectroscopy Simulations in High‐performance Computing Environments. WIREs Comput. Mol. Sci. 2020, 10 (5), e1457.

Li, X.; Linares, M.; Norman, P. VeloxChem: GPU-Accelerated Fock Matrix Construction Enabling Complex Polarization Propagator Simulations of Circular Dichroism Spectra of G-Quadruplexes. J. Phys. Chem. A 2025, 129 (2), 633-642.