Source: mpqc3
Priority: optional
Section: science
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: cmake (>= 2.8.11),
               debhelper (>> 8),
               gfortran,
               libblas-dev,
               libboost-dev,
               libboost-system-dev,
               libboost-thread-dev,
               libeigen3-dev,
               liblapack-dev,
               libint2-dev (>= 2.3.0~beta3-1),
               libmadness-dev,
               libopenbabel-dev,
               libpapi-dev,
               libpsi3-dev,
               libtbb-dev,
               libtiledarray-dev,
               libmpich-dev,
               mpich,
               psi3 
Standards-Version: 3.9.6
Homepage: http://www.mpqc.org
Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/mpqc3/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/mpqc3/

Package: mpqc3
Architecture: any
Depends: mpi-default-bin,
         mpqc3-data, 
         psi3,
         ${misc:Depends},
         ${shlibs:Depends}
Description: Massively Parallel Quantum Chemistry Program
 MPQC3 is an ab-inito quantum chemistry program.  It is especially designed to
 compute molecules in an explicitly-correlated fashion.
 .
 It can compute energies and gradients for the following methods:
  * Hartree-Fock (HF)
  * Density Functional Theory (DFT)
  * Second-order Moeller-Plesset pertubation theory (MP2)
 .
 Additionally, it can compute energies for the following methods:
  * Local MP2 (LMP2)
  * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
  * Explicitly-correlated density-fitted coupled-cluster singles doubles
    (DF-CCSD-F12)
  * Explicitly-correlated density-fitted coupled-cluster singles doubles with
    perturbative triples (DF-CCSD(T)-F12)
  * Explicitly-correlated density-fitted complete active space SCF
    (DF-CASSCF-F12)
  * Explicitly-correlated density-fitted multi-reference configuration
    interaction (DF-MRCI-F12)
 .
 It also includes an internal coordinate geometry optimizer.

Package: mpqc3-data
Architecture: all
Depends: ${misc:Depends},
         ${shlibs:Depends}
Description: Massively Parallel Quantum Chemistry Program (data files)
 MPQC3 is an ab-inito quantum chemistry program.  It is especially designed to
 compute molecules in an explicitly-correlated fashion.
 .
 This package contains the basis sets.