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: 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.

• List of quantum chemistry and solid state physics software

• MPQC Homepage

0.00 (0 votes) Original source: https://en.wikipedia.org/wiki/Massively parallel quantum chemistry. Read more