Received: from mail.netbsd.org (mail.netbsd.org [149.20.53.66]) by www.NetBSD.org (Postfix) with ESMTP id 682CD63F246 for ; Sat, 16 Mar 2013 12:43:31 +0000 (UTC) Received: by mail.netbsd.org (Postfix, from userid 605) id D8CAE14A2EA; Sat, 16 Mar 2013 12:43:30 +0000 (UTC) Received: from localhost (localhost [127.0.0.1]) by mail.netbsd.org (Postfix) with ESMTP id 0DADF14A2DF for ; Sat, 16 Mar 2013 12:43:28 +0000 (UTC) X-Virus-Scanned: amavisd-new at NetBSD.org Received: from mail.netbsd.org ([127.0.0.1]) by localhost (mail.NetBSD.org [127.0.0.1]) (amavisd-new, port 10025) with ESMTP id OvhoOuTI_wLz for ; Sat, 16 Mar 2013 12:43:27 +0000 (UTC) Received: from cvs.netbsd.org (cvs.NetBSD.org [IPv6:2001:4f8:3:7:2e0:81ff:fe30:95bd]) by mail.netbsd.org (Postfix) with ESMTP id 3C16914A2DC for ; Sat, 16 Mar 2013 12:43:27 +0000 (UTC) Received: by cvs.netbsd.org (Postfix, from userid 500) id 26162175DD; Sat, 16 Mar 2013 12:43:27 +0000 (UTC) Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" MIME-Version: 1.0 Date: Sat, 16 Mar 2013 12:43:27 +0000 From: "Aleksej Saushev" Subject: CVS commit: pkgsrc/biology/mpqc To: pkgsrc-changes@NetBSD.org Reply-To: asau@netbsd.org X-Mailer: log_accum Message-Id: <20130316124327.26162175DD@cvs.netbsd.org> Sender: pkgsrc-changes-owner@NetBSD.org List-Id: pkgsrc-changes.NetBSD.org Precedence: bulk Module Name: pkgsrc Committed By: asau Date: Sat Mar 16 12:43:27 UTC 2013 Update of /cvsroot/pkgsrc/biology/mpqc In directory ivanova.netbsd.org:/tmp/cvs-serv9518 Log Message: Import MPQC 2.3.1 as biology/mpqc MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schroedinger equation. It runs on a wide range of architectures ranging from single many-core computers to massively parallel computers. Its design is object oriented, using the C++ programming language. Capabilities * Closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients * Closed shell, unrestricted and general restricted open shell density functional theory energies and gradients * Second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies. * Second order closed shell Moller-Plesset perturbation theory energies and gradients. * Second order Moller-Plesset perturbation theory including an R12/F12 correlation factor. Energies of closed- and open-shell systems are supported. * Explicitly-correlated R12/F12 coupled-cluster methods via interface to Psi3 code and via native (experimental) implementation. * Explicitly-correlated multireference methods (MRCI, CASPT2) via interfaces to GAMESS and MOLCAS codes. * Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled. Status: Vendor Tag: TNF Release Tags: pkgsrc-base N pkgsrc/biology/mpqc/DESCR N pkgsrc/biology/mpqc/Makefile N pkgsrc/biology/mpqc/PLIST N pkgsrc/biology/mpqc/distinfo N pkgsrc/biology/mpqc/patches/patch-configure.in N pkgsrc/biology/mpqc/patches/patch-configure N pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_ccarunproc N pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_mpqcrunproc No conflicts created by this import