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Source: bagel
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Graham Inggs <ginggs@debian.org>
Build-Depends: debhelper-compat (= 12),
libblas-dev,
libboost-regex-dev,
libboost-serialization-dev,
libboost-test-dev,
liblapack-dev,
libmpich-dev,
libxc-dev,
python3-minimal
Standards-Version: 4.6.2
Homepage: http://www.nubakery.org/
Vcs-Browser: https://salsa.debian.org/debichem-team/bagel
Vcs-Git: https://salsa.debian.org/debichem-team/bagel.git
Package: bagel
Architecture: alpha amd64 arm64 ia64 kfreebsd-amd64 mips64el ppc64 ppc64el riscv64 s390x sparc64
Depends: ${misc:Depends}, ${shlibs:Depends}
Breaks: bagel-data
Replaces: bagel-data
Description: Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a
computational chemistry package aimed at large-scale parallel
computations. It specializes on highgly accurate methods and includes
density-fitting and relativistic effects for most of the methods it
implements.
.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF)
* Density-Functional Theory (DFT)
* Second-order Moeller-Plesset perturbation theory (MP2)
* Complete active space SCF (CASSCF)
* Complete active space second order perturbation theory (CASPT2)
* Extended multistate CASPT2 (XMS-CASPT2)
.
Additionally, it can compute energies for the following methods:
* Configuration-interaction singles (CIS)
* Full configuration-interaction (FCI)
* Multi-state internally contracted multireference configuration-interaction
(ic-MRCI)
* N-electron valence-state second order perturbation theory (NEVPT2)
* Active-space decomposition (ASD) for dimers and for multiple sites via
density matrix renormalization group (ASD-DMRG)
.
BAGEL is able to optimize stationary geometries and conical intersections and
to compute vibrational frequencies.
.
BAGEL does not include a disk interface, so computations need to fit in
memory.
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