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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