biology/mpqc - The NetBSD Packages Collection

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 Schroedinger equation.
It runs on a wide range of architectures ranging from single
many-core computers to massively parallel computers. Its design
is object oriented, using the C++ programming language.

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 Moller-Plesset perturbation
    theory energies and gradients.
  * Second order Moller-Plesset perturbation theory
    including an R12/F12 correlation factor. Energies of closed-
    and open-shell systems are supported.
  * Explicitly-correlated R12/F12 coupled-cluster methods via
    interface to Psi3 code and via native (experimental)
    implementation.
  * Explicitly-correlated multireference methods (MRCI, CASPT2)
    via interfaces to GAMESS and MOLCAS codes.
  * Robust internal coordinate geometry optimizer that efficiently
    optimizes molecules with many degrees of freedom. Nearly
    arbitrary internal coordinate constraints can be handled.

Build dependencies

devel/libtool-fortran math/libint pkgtools/cwrappers devel/libtool-base devel/gmake lang/f2c

Runtime dependencies

lang/perl5 math/lapack devel/libf2c math/lapack

Binary packages

OSArchitectureVersion
NetBSD 8.0i386mpqc-2.3.1nb9.tgz
NetBSD 8.0i386mpqc-2.3.1nb10.tgz
NetBSD 8.0i386mpqc-2.3.1nb10.tgz
NetBSD 8.0powerpcmpqc-2.3.1nb9.tgz
NetBSD 8.0powerpcmpqc-2.3.1nb10.tgz
NetBSD 8.0powerpcmpqc-2.3.1nb10.tgz
NetBSD 8.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 8.0x86_64mpqc-2.3.1nb9.tgz
NetBSD 8.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 9.0aarch64mpqc-2.3.1nb10.tgz
NetBSD 9.0aarch64mpqc-2.3.1nb9.tgz
NetBSD 9.0aarch64mpqc-2.3.1nb10.tgz
NetBSD 9.0alphampqc-2.3.1nb10.tgz
NetBSD 9.0alphampqc-2.3.1nb9.tgz
NetBSD 9.0alphampqc-2.3.1nb10.tgz
NetBSD 9.0i386mpqc-2.3.1nb9.tgz
NetBSD 9.0i386mpqc-2.3.1nb10.tgz
NetBSD 9.0i386mpqc-2.3.1nb10.tgz
NetBSD 9.0powerpcmpqc-2.3.1nb10.tgz
NetBSD 9.0powerpcmpqc-2.3.1nb9.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb9.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb10.tgz
NetBSD 9.0x86_64mpqc-2.3.1nb10.tgz

Binary packages can be installed with the high-level tool pkgin (which can be installed with pkg_add) or pkg_add(1) (installed by default). The NetBSD packages collection is also designed to permit easy installation from source.

Available build options

(none)

Known vulnerabilities

The pkg_admin audit command locates any installed package which has been mentioned in security advisories as having vulnerabilities.

Please note the vulnerabilities database might not be fully accurate, and not every bug is exploitable with every configuration.


Problem reports, updates or suggestions for this package should be reported with send-pr.