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