Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/196946
Type: Artigo de periódico
Title: Analysis Of The Segmented Contraction Of Basis Functions Using Density Matrix Theory.
Author: Custodio, Rogério
Gomes, André Severo Pereira
Sensato, Fabrício Ronil
Trevas, Júlio Murilo Dos Santos
Abstract: A particular formulation based on density matrix (DM) theory at the Hartree-Fock level of theory and the description of the atomic orbitals as integral transforms is introduced. This formulation leads to a continuous representation of the density matrices as functions of a generator coordinate and to the possibility of plotting either the continuous or discrete density matrices as functions of the exponents of primitive Gaussian basis functions. The analysis of these diagrams provides useful information allowing: (a) the determination of the most important primitives for a given orbital, (b) the core-valence separation, and (c) support for the development of contracted basis sets by the segmented method.
Rights: fechado
Identifier DOI: 10.1002/jcc.20514
Address: http://www.ncbi.nlm.nih.gov/pubmed/16981236
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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