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

Capabilities:

 * Closed shell, unrestricted and general restricted open shell Hartree-Fock
   energies and gradients
 * Closed shell, unrestricted and general restricted open shell density
   functional theory 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.
 * Second order Moller-Plesset perturbation theory including an R12/F12
   correlation factor. Energies of closed- and open-shell systems are supported.
 * Explicitly-correlated R12/F12 coupled-cluster methods via interface to Psi3
   code and via native (experimental) implementation.
 * Explicitly-correlated multireference methods (MRCI, CASPT2) via interfaces to   GAMESS and MOLCAS codes.
 * Robust internal coordinate geometry optimizer that efficiently optimizes
   molecules with many degrees of freedom. Nearly arbitrary internal coordinate
   constraints can be handled.