Written in | C++, C and FORTRAN 77 |
---|---|
Type | Computational chemistry |
License | GNU General Public License |
Website |
www |
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: it is open-source, has an object-oriented design, and is created from the beginning as a parallel processing program. [2] It is available in Ubuntu and Debian. [3] [4]
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory.