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Analysis of the segmented contraction of basis functions using density matrix theory

✍ Scribed by Rogério Custodio; André Severo Pereira Gomes; Fabrício Ronil Sensato; Júlio Murilo dos Santos Trevas

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
295 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006

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