Massively parallel quantum chemistry

Massively Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program.^[1] Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: The design is object-oriented, and created for parallel computing from the start.^[2] It is available for two Linux distributions: Debian and Ubuntu.^[3][4] It is free and open-source software with a GNU General Public License.

MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock method, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory.