MPQC
From Wikipedia, the free encyclopedia
MPQC (Massively Parallel Quantum Chemistry) is a computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN, GAMESS (US) and GAMESS (UK). It is 1) open source, 2) the design is object-oriented, and 3) it was created from the beginning as a parallel processing program.
It 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.
