MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrodinger equation. It runs on a wide range of architectures
ranging from individual workstations to symmetric multiprocessors to
massively parallel computers. Its design is object oriented, using the C++
programming language.

Capabilities

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.

Second order closed shell Moller-Plesset perturbation theory energies and
gradients.

Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom.

WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/