Bug#797798: ITP: bagel -- Computational Chemistry Package

classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view
|

Bug#797798: ITP: bagel -- Computational Chemistry Package

Michael Banck
Package: wnpp
Severity: wishlist
Owner: Debichem Team <[hidden email]>

* 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.