The Massively Parallel Quantum Chemistry Program

MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger 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.

News

MPQC migrates to Subversion. 2008-04-27 21:37 - MPQC
The MPQC project has migrated its source code repository from CVS to Subversion. Users can checkout the main development version using the URL https://mpqc.svn.sourceforge.net/svnroot/mpqc/trunk/mpqc.
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"Parallel Computing in Quantum Chemistry" published 2008-04-16 22:13 - MPQC
Two MPQC authors have published the book "Parallel Computing in Quantum Chemistry". This book is not specific to MPQC, but does use MPQC to illustrate the use of parallel computing by quantum chemistry algorithms. In addition to discussing code in the standard MPQC release, code was specifically developed to illustrate the effects that different parallelization schemes have on both performance and ease of programming. The book is shipping now. See http://www.mpqc.org/pcqc.php for more details.
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Article discussing CCA integral interfaces available 2008-04-01 22:43 - MPQC
An article (J. Comput Chem., v29, p562, 2008) is now available discussing Common Component Architecture (see http://cca-forum.org/) interfaces for one and two electron integrals. These are implemented in MPQC.
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Article discussing MPQC and the CCA available 2006-09-20 13:43 - MPQC
An article discussing work involving MPQC to develop Common Component Architecture (see http://cca-forum.org/) interfaces for quantum chemistry is now available online at http://www.iop.org/EJ/abstract/1742-6596/46/1/031.
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MPQC 2.3.1 Released 2006-03-22 12:54 - MPQC
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schroedinger equation. Release 2.3.1 is a minor update containing bug fixes, enhancements, and documentation updates.
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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 Møller-Plesset perturbation theory energies and gradients.
Second order Møller-Plesset perturbation theory including an R12 correlation factor using an auxilary basis set [(ABS) MP2-R12]. Energies of closed-shell systems are supported.
Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled.

Platforms

Unix Workstations (Intel/Linux, RS/6000, SGI/IRIX)
Symmetric multi-processors (Intel/Linux, SGI/IRIX)
Massively parallel (IBM SP, Intel Paragon)

Implementation

C++ with a few C and FORTRAN 77 functions
Object-oriented designed throughout