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