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
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).


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


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


Name Value
mpqc-openmpi << 2.3.1-7


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



See Also

Package Description
mpris-remote_0.0~1.gpb7c7f5c6-1_all.deb command-line interface for mpris compatible media players
mpt-status_1.2.0-7_amd64.deb get RAID status out of mpt (and other) HW RAID controllers
mr_1.10_all.deb Multiple Repository management tool
mrb_0.1_all.deb Manage incremental data snapshots with make/rsync
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
mrd6_0.9.6-6_amd64.deb IPv6 Multicast Routing Daemon
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