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Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm

Abstract:

This work describes a new procedure to obtain optimal molecular superposition based on quantum similarity (QS): the geometric-quantum similarity molecular superposition (GQSMS) algorithm. It has been inspired by the QS Aufbau principle, already described in a previous work, to build up coherently quantum similarity matrices (QSMs). The cornerstone of the present superposition technique relies upon the fact that quantum similarity integrals (QSIs), defined using a GTO basis set, depend on the squared intermolecular atomic distances. The resulting QSM structure, constructed under the GQSMS algorithm, becomes not only optimal in terms of its QSI elements but can also be arranged to produce a positive definite matrix global structure. Kruskal minimum spanning trees are also discussed as a device to order molecular sets described in turn by means of QSM. Besides the main subject of this work, focused on MS and QS, other practical considerations are also included in this study: essentially the use of elementary Jacobi rotations as QSM refinement tools and inward functions as QSM scaling methods. © 2010 Wiley Periodicals, Inc.