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Título: | The APMO-MOLPRO interface: Highly correlated electronic structure calculations with the inclusion of quantum nuclear effects at Hartree-Fock level |
Autor: | Aguirre, Néstor F. CSIC ORCID; Posada, E.F.; Reyes, A.; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Lara Castells, María Pilar de CSIC ORCID | Fecha de publicación: | 3-oct-2011 | Editor: | Universidad Nacional de Colombia | Citación: | XXIV Congreso Nacional de Física de Colombia, Bogotá D.C. del 3 al 7 de octubre de 2011 | Resumen: | A computational interface between the MOLPRO [1] electronic structure package and the AMPO [2] code is presented here. The AMPO code is an implementation of the nuclear and molecular orbital approach [3,4,5] in which electrons and light nuclei of molecular systems are described simultaneously with molecular orbitals at Hartree-Fock and second-order Möller-Pleset levels of theory. The APMO-MOLPRO interface extends the applicability of the APMO code by allowing to correlate the electronic structure part at higher levels of ab-initio theory and to describe the nuclear response to electronic correlation effects. Some applications are presented to illustrate the advantages of this approach over standard electronic structure treatments. | URI: | http://hdl.handle.net/10261/89999 |
Aparece en las colecciones: | (CFMAC-IFF) Comunicaciones congresos |
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