Package: bagel
Version: 1.2.2-8build3
Architecture: amd64
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 116292
Depends: libblas3 | libblas.so.3, libboost-serialization1.90.0 (>= 1.90.0), libc6 (>= 2.35), libgcc-s1 (>= 4.0), liblapack3 | liblapack.so.3, libmpich12, libstdc++6 (>= 13.1), libxc9 (>= 5.0.0)
Breaks: bagel-data
Replaces: bagel-data
Section: science
Priority: optional
Homepage: http://www.nubakery.org/
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.
