[ddp] mpqc : The Massively Parallel Quantum Chemistry Program

[daily-debian-package at enix.org]

Hello,

Today, I'm happy to present you the Debian package mpqc, which is part
of the science section, and maintained by Michael Banck
<mbanck at debian.org>.
This package contains : The Massively Parallel Quantum Chemistry Program.

MPQC computes the properties of molecules through ab-initio methods.  It can
compute closed shell and general restricted open shell Hartree-Fock energies
and gradients, density functional theory energies and gradients, second order
open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory
(ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation
theory energies and gradients.  It also includes an internal coordinate
geometry optimizer.

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


Package homepage     :
 http://packages.debian.org/unstable/science/mpqc

Package bug homepage :
 http://bugs.debian.org/mpqc

Package QA homepage  :
 http://packages.qa.debian.org/mpqc


Have fun with Debian packages !
-- 
Daily Debian package, by Thomas Petazzoni, thanks to Jérome Petazzoni
Daily-debian-package at the-doors.enix.org
http://the-doors.enix.org/cgi-bin/mailman/listinfo/daily-debian-package
http://thomas.enix.org/wakka.php?wiki=DebianPackageDay