Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 27, Issue 15, Pages 1822-1829Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.20514
Keywords
density matrix theory; basis sets; core-valence separation; segmented contraction method; integral transform
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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. (C) 2006 Wiley Periodicals, Inc.
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