Package: wnpp Severity: wishlist Owner: Michael Banck <mba...@debian.org>
* Package name : aces3 Version : 3.0.6 Upstream Author : Quantum Theory Project, University of Florida * URL : http://www.qtp.ufl.edu/ACES/ * License : GPL Programming Lang: C, Fortran Description : Advanced Concepts in Electronic Structure III ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include: . Energies, analytic gradients and analytic hessians for the following methods: * Restricted/unrestricted spin or restricted open-shell Hartree-Fock * (HF) * Second-order Moeller-Plesset pertubation theory (MP2) . Energies and analytic gradients for the following methods: * Coupled cluster singles and doubles (CCSD) . Additionally, it can compute energies for the following methods: * Coupled cluster singles and doubles with pertubative triples * (CCSD(T)) * Configuration interaction singles and doubles . Excited states can be calculated by the following methods: * Configuration interaction singles and doubles * Coupled cluster equation-of-motion (EOM-CC) . It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used. Cheers, Michael -- To UNSUBSCRIBE, email to debian-bugs-dist-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org
