# 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.

- Source version: `mpqc-2.3.1nb12`
- Maintainer: asau AT inbox.ru
- Website: http://www.mpqc.org/
- License: none stated
- Package history: cvs, hg, git

## Build dependencies

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

## Runtime dependencies

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

## Binary packages

OS | Architecture | Version
--- | --- | ---
NetBSD 10.0 | aarch64 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | aarch64 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | aarch64eb | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | earmv7hf | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | earmv7hf | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | i386 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | i386 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | powerpc | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | powerpc | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | powerpc | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | sparc64 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | sparc64 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | x86_64 | mpqc-2.3.1nb12.tgz
NetBSD 10.0 | x86_64 | mpqc-2.3.1nb12.tgz
NetBSD 11.0 | aarch64 | mpqc-2.3.1nb12.tgz
NetBSD 11.0 | aarch64eb | mpqc-2.3.1nb12.tgz
NetBSD 11.0 | i386 | mpqc-2.3.1nb12.tgz
NetBSD 11.0 | x86_64 | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | aarch64 | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | aarch64 | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | earmv7hf | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | earmv7hf | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | i386 | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | i386 | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | x86_64 | mpqc-2.3.1nb12.tgz
NetBSD 9.0 | x86_64 | mpqc-2.3.1nb12.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

(no vulnerabilities known)

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.