MPQC


MPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open-source, has an object-oriented design, and is created from the beginning as a parallel processing program. It is available in Ubuntu and Debian.
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree-Fock, Møller-Plesset perturbation theory, and density functional theory.