Package: wnpp Severity: wishlist Owner: Michael Banck <mba...@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)) -- To UNSUBSCRIBE, email to debian-bugs-dist-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org
