Operator expansion: definition and molecular integral applications

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dc.contributor.author Carbó-Dorca, Ramon
dc.contributor.author Besalú i Llorà, Emili
dc.contributor.author Lobato, Miquel
dc.date.issued 1995
dc.identifier.citation Carbó-Dorca, R., Besalú i Llorà, E., i Lobato, M. (1995). Operator expansion: definition and molecular integral applications. Scientia gerundensis, 21, 153-163. Recuperat 23 de gener de 2012,a http://www.raco.cat/index.php/Scientia/article/view/45532/0
dc.identifier.issn 0213-5930
dc.identifier.uri http://hdl.handle.net/10256/3918
dc.description.abstract Es defineix l'expansió general d'operadors com una combinació lineal de projectors i s'exposa la seva aplicació generalitzada al càlcul d'integrals moleculars. Com a exemple numèric, es fa l'aplicació al càlcul d'integrals de repulsió electrònica entre quatre funcions de tipus s centrades en punts diferents, i es mostren tant resultats del càlcul com la definició d'escalat respecte a un valor de referència, que facilitarà el procés d'optimització de l'expansió per uns paràmetres arbitraris. Es donen resultats ajustats al valor exacte
dc.description.abstract A general overator exoansion as a linear combination of oroiectors is defined, and also its ugeneralized application to integral computation. As a numerical example, it has been applied to electron repulsion integral computation between four s-type functions centered at different points. Numerical results are shown and a scaling with respect to a reference value is defined, opening an easier way to optimize the expansion for any set of parameters, and giving accurate results with this kind of integrals
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher Col·legi Universitari de Girona
dc.relation.ispartof © Scientia gerundensis, 1995, núm. 21, p. 153-163
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Càlcul integral
dc.subject Química quàntica
dc.subject Calculus, Integral
dc.subject Quantum chemistry)
dc.title Operator expansion: definition and molecular integral applications
dc.type info:eu-repo/semantics/article

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