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

Keywords for this software

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