Angyan, Janos G.; Chipot, Christophe; Dehez, Francois; Hattig, Christof; Jansen, Georg; Millot, Claude:

Software news and updates. OPEP: A tool for the optimal partitioning of electric properties.

In: Journal of Computational Chemistry, Jg. 24 (2003) ; Nr. 8, S. 997-1008
ISSN: 0192-8651
Zeitschriftenaufsatz / Fach: Chemie
Abstract:
A review. OPEP is a suite of FORTRAN programs targeted at the optimal partitioning of mol. elec. properties. It includes an interactive module for the construction of Cartesian grids of points, on which either the mol. electrostatic potential or the induction energy is mapped. The generation of distributed multipoles and polarizabilities is achieved using either the formalism of the normal equations of the least-squares 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 the pinpointing of pathol. cases. Mol. symmetry is accounted for by local at. frames, which are generated in an automated fashion. A Tcl/Tk graphical user 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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