title: Analysis of the segmented contraction of basis functions using density matrix theory.
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.
authors.affiliation: Departamento de Físico-Química, Instituto de Química, Universidade Estadual de Campinas, Caixa Postal 6154, 13084-971 Campinas, São Paulo, Brazil. roger@iqm.unicamp.br
authors.forename: Rogério
authors.initials: R
authors.lastname: Custodio
authors.forename: André Severo Pereira
authors.initials: AS
authors.lastname: Gomes
authors.forename: Fabrício Ronil
authors.initials: FR
authors.lastname: Sensato
authors.forename: Júlio Murilo Dos Santos
authors.initials: JM
authors.lastname: Trevas