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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.
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