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mpqc

The Massively Parallel Quantum Chemistry Program

Variants:
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).

Homepage:
Package version:2.3.1-6
Architecture:i386
Distribution:Debian
Filename:mpqc_2.3.1-6_i386.deb

/usr/share/doc/mpqc/README

             The Massively Parallel Quantum Chemistry Program
                                 MPQC 2.3

DESCRIPTION
===========

  MPQC computes the properties of molecules, ab initio, on a wide variety of
computer architectures.

  MPQC can compute closed shell and general restricted open shell
Hartree-Fock energies and gradients, density functional theory energies and
gradients, second order o
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/usr/share/doc/mpqc/README.Debian

mpqc for Debian
---------------

 -- The mpqc validation suite --

To run the mpqc validation suite, install the mpqc-support package, make a
"/tmp/mpqc-val" directory and do

	cd /tmp/mpqc-val; mpqcval 

or, if you do not want to run the whole validation suite (which takes a
*lot* of time), do something like

	cd /tmp/mpqc-val; mpqcval /usr/share/mpqc/validate/h2o_*

You can check the .out files 
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/usr/share/man/man1/mpqc.1.gz

MPQC(1)                                                      MPQC(1)



NAME
       mpqc - The Massively Parallel Quantum Chemistry program
       (MPQC)

SYNOPSIS
       mpqc [options] [filename]

DESCRIPTION
       MPQC computes the properties of molecules, ab initio, on a
       wide variety of computer architectures.

       It can compute closed shell and general restricted openshell
       H
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/usr/share/doc/mpqc/changelog.Debian.gz

mpqc (2.3.1-6) unstable; urgency=low

  * Upload to unstable.
  * debian/mpqcval: Fix using default 
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/usr/share/doc/mpqc/TODO.Debian

TODO for mpqc
-------------

  + mpqc creates own manpages for sc-config, mpqc, ... - Shall we ship 
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/usr/share/doc/mpqc/copyright

This package was debianized by Michael Banck <mbanck@debian.org> 
on Sat, 13 Oct 2001.

It was downl
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