Massively Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program. 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. It is available for two Linux distributions: Debian and Ubuntu. 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.
See also
List of quantum chemistry and solid state physics software
References
External links Official website