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Massively Parallel Quantum Chemistry (MPQC)

MPQC is a massively parallel quantum chemistry program package developed at Sandia National Laboratories, California. From its original implementation as a parallel self-consistent-field program, MPQC has developed into a full-fledged massively parallel quantum chemistry program suite. Today MPQC is being used in a number of settings, ranging from individual workstations to massively parallel supercomputers, in national laboratories, universities and industry.

MPQC computes properties of atoms and molecules from first principles using the time-independent Schrödinger equation, and its design is object oriented, using the C++ programming language. Current capabilities of MPQC include massively parallel computation of energies and gradients for a range of quantum chemical methods, and MPQC features a robust internal coordinate optimizer that efficiently optimizes molecules with many degrees of freedom and is able to handle nearly arbitrary internal coordinate constraints. Massively parallel implementations of linear-scaling local correlation methods are currently underway.

For more information on MPQC, visit the MPQC web site.