The Massively Parallel Quantum Chemistry Program (MPQC)

The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules using first-principles quantum mechanics on a wide variety of parallel computer architectures. MPQC implements basic electronic structure methods: Hartree-Fock and Kohn-Sham Density Functional Theory, second-order Moller-Plesset theory, and some advanced electron correlation methods (in particular, explicitly correlated R12/F12 methods).

MPQC is an ongoing research project intended for the use by expert computational scientists to develop new computational approaches to problems in computational science in general and, in particular, to electronic structure theory. It is distributed under the terms of the General Public License (GPL), version 2.

• Overview
• Compiling

Command Reference

• mpqc
• mpqcrun
• The mpqc-config Program

Developer's Reference

• Developing Code Using MPQC
• The Source Tree
• The Reference Library
• The Described Class Library
• The State Library
• The KeyVal Library
• The Group Library
• The Matrix Library
• The Symmetry Library