MPQC

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.

MPQC is freely available and requires no licensing.

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.

Installed on bigben.

Bigben vesion 2.2.3

Usage:

• Load the MPQC module with

  module load mpqc

• Execute MPQC with a command like:

  pbsyod $MPQC_DIR/bin/mpqc input  > output

See the sample job.

See also:

• The MPQC web site.
• Other computational chemistry software installed at PSC, especially ab initio packages.