VeloxChem

Next-generation quantum chemistry software for molecular properties

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
  • Electric circular dichroism (ECD)
  • Polarizabilities and dispersion coefficients
  • Complex polarization propagator (CPP)
  • Response theory for pulses