mpqc_2.3.1-11ubuntu1_amd64.deb


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Description

mpqc - Massively Parallel Quantum Chemistry Program

Property Value
Distribution Ubuntu 12.04 LTS (Precise Pangolin)
Repository Ubuntu Universe amd64
Package name mpqc
Package version 2.3.1
Package release 11ubuntu1
Package architecture amd64
Package type deb
Installed size 369 B
Download size 105.20 KB
Official Mirror archive.ubuntu.com
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 second-order 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).

Alternatives

Package Version Architecture Repository
mpqc_2.3.1-11ubuntu1_i386.deb 2.3.1 i386 Ubuntu Universe
mpqc - - -

Requires

Name Value
libatlas3gf-base -
libc6 >= 2.4
libgcc1 >= 1:4.1.1
liblapack.so.3gf -
liblapack3gf -
libopenmpi1.3 -
libsc-data = 2.3.1-11ubuntu1
libsc7 -
libstdc++6 >= 4.4.0
mpi-default-bin -

Replaces

Name Value
mpqc-openmpi << 2.3.1-7

Download

Type URL
Binary Package mpqc_2.3.1-11ubuntu1_amd64.deb
Source Package mpqc

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install mpqc deb package:
    # sudo apt-get install mpqc

Files

Path
/usr/bin/mpqc
/usr/share/doc/mpqc/CITATION
/usr/share/doc/mpqc/README
/usr/share/doc/mpqc/README.Debian
/usr/share/doc/mpqc/TODO.Debian
/usr/share/doc/mpqc/changelog.Debian.gz
/usr/share/doc/mpqc/copyright
/usr/share/doc/mpqc/examples/hfch2opt.in
/usr/share/doc/mpqc/examples/hfh2ofreq.in
/usr/share/doc/mpqc/examples/hfh2oopt.in
/usr/share/doc/mpqc/examples/ksh2o.in
/usr/share/doc/mpqc/examples/ksh2oco.in
/usr/share/doc/mpqc/examples/mp2h2o.in
/usr/share/doc/mpqc/examples/mp2r12ah2o.in
/usr/share/doc/mpqc/examples/mp2r12aph2o.in
/usr/share/doc/mpqc/examples/rhfch2opt.in
/usr/share/doc/mpqc/examples/rksch2.in
/usr/share/doc/mpqc/examples/uhfch2opt.in
/usr/share/doc/mpqc/examples/uksch2.in
/usr/share/doc/mpqc/examples/zapt2ch2.in
/usr/share/man/man1/mpqc.1.gz

See Also

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mrbayes-mpi_3.1.2-2_amd64.deb Bayesian Inference of Phylogeny - mpi version
mrbayes_3.1.2-2_amd64.deb Bayesian Inference of Phylogeny
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mrename_1.2-12_all.deb A tool for easy and automatic renaming of many files
mriconvert_2.0.217-4_amd64.deb medical image file conversion utility
mricron-data_0.20110812.1~dfsg.1-1_all.deb data files for MRIcron
mricron-doc_0.20110812.1~dfsg.1-1_all.deb data files for MRIcron
mricron_0.20110812.1~dfsg.1-1_amd64.deb magnetic resonance image conversion, viewing and analysis
mrpt-apps_0.9.5svn2717-1ubuntu1_amd64.deb Mobile Robot Programming Toolkit - Console and GUI applications
mrpt-doc_0.9.5svn2717-1ubuntu1_all.deb Mobile Robot Programming Toolkit - Documentation and examples
mrpt-libs_0.9.5svn2717-1ubuntu1_amd64.deb Mobile Robot Programming Toolkit - All the libraries
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