Package: mpqc-openmpi (2.3.1-5)

Links for mpqc-openmpi

Debian Resources:

Download Source Package mpqc:

Maintainers:

External Resources:

Homepage [www.mpqc.org]

Similar packages:

Experimental package

Warning: This package is from the experimental distribution. That means it is likely unstable or buggy, and it may even cause data loss. Please be sure to consult the changelog and other possible documentation before using it.

The Massively Parallel Quantum Chemistry Program (OpenMPI Version)

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

Other Packages Related to mpqc-openmpi

depends

recommends

suggests

dep: libblas3gf

Basic Linear Algebra Subroutines 3, shared library

or libblas.so.3gf

virtual package provided by libatlas3gf-altivec, libatlas3gf-base, libatlas3gf-core2sse3, libatlas3gf-sse, libatlas3gf-sse2, libatlas3gf-sse3, libatlas3gf-v9

or libatlas3gf-base

Automatically Tuned Linear Algebra Software, generic shared
dep: libc6 (>= 2.7-1) [not alpha, ia64]

GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb
dep: libc6.1 (>= 2.4) [alpha]

GNU C Library: Shared libraries
also a virtual package provided by libc6.1-udeb

dep: libc6.1 (>= 2.7-1) [ia64]
dep: libgcc1 (>= 1:4.1.1) [not powerpc]

GCC support library

dep: libgcc1 (>= 1:4.2.1) [powerpc]
dep: libgfortran3 (>= 4.3)

Runtime library for GNU Fortran applications
dep: liblapack3gf

library of linear algebra routines 3 - shared version

or liblapack.so.3gf

virtual package provided by libatlas3gf-altivec, libatlas3gf-base, libatlas3gf-core2sse3, libatlas3gf-sse, libatlas3gf-sse2, libatlas3gf-sse3, libatlas3gf-v9

or libatlas3gf-base

Automatically Tuned Linear Algebra Software, generic shared
dep: libopenmpi1 [not alpha]

Package not available
dep: libopenmpi1.3 [alpha]

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-5)

The Scientific Computing Toolkit (Basis Set and Atom Data)
dep: libstdc++6 (>= 4.2.1)

The GNU Standard C++ Library v3
dep: libunwind7 (>= 0.98.5-6) [ia64]

A library to determine the call-chain of a program - runtime

sug: mpqc-support

Support programs and tools for MPQC

Download mpqc-openmpi

Download for all available architectures
Architecture	Package Size	Installed Size	Files
alpha	2,793.7 kB	7828 kB	[list of files]
amd64	2,343.8 kB	6608 kB	[list of files]
i386	2,210.8 kB	5968 kB	[list of files]
ia64	3,327.3 kB	11496 kB	[list of files]
powerpc	2,509.7 kB	6112 kB	[list of files]