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.
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