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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: 4.2.1
Homepage: https://www.qtp.ufl.edu/ACES
Vcs-Browser: https://salsa.debian.org/debichem-team/aces3
Vcs-Git: https://salsa.debian.org:/debichem/aces3
Package: aces3
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}, aces3-data (>= ${source:Upstream-Version})
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.
Package: aces3-data
Architecture: all
Multi-Arch: foreign
Depends: ${shlibs:Depends}, ${misc:Depends}
Replaces: aces3 (<< 3.0.6-8)
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.
.
This package contains the documentation, the basis set definitions and the
architecture-independent compiled SIAL files.
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