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Source: aces3
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 7.0.50~), csh, mpi-default-bin, gfortran, mpi-default-dev, libblas-dev, liblapack-dev
Standards-Version: 3.9.2
Homepage: http://www.qtp.ufl.edu/ACES
Vcs-Browser: http://svn.debian.org/wsvn/aces3/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/aces3/
DM-Upload-Allowed: yes
Package: aces3
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}
Description: Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
.
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
.
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T))
* Quadratic configuration-interaction singles and doubles (QCISD)
.
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
.
It also includes an internal coordinate geometry optimizer. If analytic
gradients are not available, numerical gradients via finite differences are
used.
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