deb_control_files:
- control
- md5sums
deb_fields:
Architecture: amd64
Breaks: bagel-data
Depends: libblas3 | libblas.so.3, libboost-serialization1.83.0 (>= 1.83.0), libc6
(>= 2.35), libgcc-s1 (>= 4.0), liblapack3 | liblapack.so.3, libmpich12, libstdc++6
(>= 13.1), libxc9 (>= 5.0.0)
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.
Homepage: http://www.nubakery.org/
Installed-Size: '112216'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: bagel
Priority: optional
Replaces: bagel-data
Section: science
Version: 1.2.2-8
srcpkg_name: bagel
srcpkg_version: 1.2.2-8