Introduction

VeloxChem is a python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectroscopies from response theory.

Current Capabilities

  • Hartree-Fock and Density Functional Theory

  • Correlated Methods: MP(2)

  • Optical and X-ray absorption

  • Electronic circular dichroism (ECD)

  • Polarizabilities and dispersion coefficients

  • Complex polarization propagator (CPP)

  • Response theory for pulses

Supported Density Functionals

  • Exchange functional

    • SLATER

    • BECKE88

    • B88X

  • Correlation functional

    • VWN3

    • LYP

  • Exchange-correlation functional

    • SLDA

    • BLYP

    • B3LYP

    • BHANDH

    • BHANDHLYP

Citation

  • Zilvinas Rinkevicius, Xin Li, Olav Vahtras, Karan Ahmadzadeh, Manuel Brand, Magnus Ringholm, Nanna Holmgaard List, Maximilian Scheurer, Mikael Scott, Andreas Dreuw, and Patrick Norman. “VeloxChem: a Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments.” WIREs Computational Molecular Science, 2020;10:e1457. https://doi.org/10.1002/wcms.1457