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 Mercurial 2010-10-25 13:35 - MPQC
The MPQC project has migrated its source code repository from Subversion to Mercurial. Read-only access to the repository is available at http://mpqc.hg.sourceforge.net:8000/hgroot/mpqc/mpqc.
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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