MPQC
From Wikipedia, the free encyclopedia
MPQC (Massively Parallel Quantum Chemistry) 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.
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree-Fock, Moller-Plesset perturbation theory (including its explicitly correlated linear R12 versions), and Density Functional Theory.
