Next-generation quantum chemistry software for molecular properties

VeloxChem [RLV+20] is a Python-based open source quantum chemistry software developed for the calculation of molecular properties and simulation of a variety of spectroscopies.

VeloxChem features interactive program access through Jupyter notebooks as well as large-scale calculations in contemporary high-performance computing (HPC) environments. A comprehensive presentation of the former desktop aspect is provided in the eChem book and this manual will focus on the latter HPC aspect.

Key capabilities

  • Kohn–Sham Density Functional Theory (DFT)

  • Time-dependent DFT (TDDFT)

  • Optical and X-ray absorption

  • Electronic circular dichroism (ECD)

  • Polarizabilities and dispersion coefficients

  • Complex polarization propagator (CPP)

  • Response theory for pulses