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Analysis of the segmented contraction of basis functions using density matrix theory
Author(s) -
Custodio Rogério,
Gomes André Severo Pereira,
Sensato Fabrício Ronil,
Trevas Júlio Murilo dos Santos
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20514
Subject(s) - basis (linear algebra) , generator matrix , density matrix , sto ng basis sets , gaussian , mathematics , basis function , contraction (grammar) , matrix (chemical analysis) , atomic orbital , density functional theory , representation (politics) , fock matrix , statistical physics , mathematical analysis , computational chemistry , fock space , linear combination of atomic orbitals , algorithm , basis set , quantum mechanics , geometry , physics , chemistry , electron , law , decoding methods , quantum , chromatography , political science , medicine , politics
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