[Debichem-devel] Bug#797798: ITP: bagel -- Computational Chemistry Package

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: Debichem Team <debichem-devel at lists.alioth.debian.org>

* Package name    : bagel
  Version         : (git snapshot)
  Upstream Author : Shiozaki Group, Northwestern University
* URL             : http://www.nubakery.org/
* License         : GPL3+
  Programming Lang: C++
  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.
 .
 Features include:
  * HF
  * DFT
  * MP2
  * CASSCF
  * NEVPT2
  * CASPT2
  * MRCI
 .
 BAGEL does not include a disk interface, so computations need to fit in
 memory.