MPQC Overview

The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules, ab initio, on a wide variety of computer architectures.

MPQC can compute closed shell and general restricted open-shell Hartree-Fock energies and gradients, second order open-shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation theory energies and gradients. It also includes methods for optimizing molecules in either Cartesian or internal coordinates.

MPQC is designed using object-oriented programming techniques and implemented in the C++ programming language.