[Debichem-devel] Bug#642472: ITP: aces2 -- Advanced Concepts in Electronic Structure II

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: Michael Banck <mbanck at debian.org>

* Package name    : aces2
  Version         : 2.8.0
  Upstream Author : Quantum Theory Project, University of Florida
* URL             : http://www.qtp.ufl.edu/ACES
* License         : GPL
  Programming Lang: Fortran
  Description     : Advanced Concepts in Electronic Structure II

 ACESII is an electronic structure calculation program with a focus on
 correlated methods like many-body perturbation theory or
 coupled-cluster theory.  It is the non-parallelized predecessor to 
 ACESIII but some of its methods are not yet availble in ACESIII, most
 notably analytic gradients for the following methods:
  * Fourth order many-body perturbation theory (MP4)
  * Coupled-cluster singles and doubles (CCSD) or including perturbative
    triples (CCSD(T))
  * Quadratic Configuration-interaction singles and doubles (QCISD) or
    including perturbative triples (QCISD(T))