OPEP: A Tool for the Optimal Partitioning of Electric Properties

János G. Ángyána, Christophe Chipota,*, François Deheza, Christof Hättigb, Georg Jansenc, and Claude Millota;

a Equipe de chimie et biochimie théorique, Unité Mixte de Recherche CNRS/UHP 7565, Institut nancéien die chimie moléculaire, Université Henri Poincaré - Nancy I, B.P. 239, F-54506 Vandoeuvre-lès-Nancy, France

b Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany

c LASIR - Laboratoire de Spectrochimie Infrarouge et Raman, Unité Mixte de Recherche 8516, Université des Sciences et Technologies de Lille, Bâtiment C5, F-59655 Villeneuve d'Ascq cedex, France

J. Comput. Chem. 24, 997-1008 (2003)
(Received 13 August 2002; Accepted 11 November 2002)

OPEP is a suite of FORTRAN programs targeted at the optimal partitioning of electric properties. It includes an interactive module for the construction of Cartesian grids of points, on which eiter the molecular electrostatic potential or the induction energy is mapped. The analysis of distributed multipoles and polarizabilities is achieved using either the formalism of the normal equations of the least-square problem, which restates the fitting procedure in terms of simple matrix operations, or a statistical approach, which provides a pictorial description of the distributed models of multipoles and polarizabilities, thereby allowing to pinpoint pathological cases. Molecular symmetry is accounted for by means of local, atomic frames, which are generated in an automated fashion. A Tcl/Tk graphical interface wraps the suite of programs, thereby making OPEP a user-friendly package for building models of distributed multipoles and polarizabilities. OPEP is an open-source suite of programs distributed free of charge under the GNU general public license (GPL) at http://www.lctn.uhp-nancy.fr/Opep.

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