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Extracting atoms from molecular electron densities via integral equations

Gilbert, Andrew T. B.; Gill, Peter M. W.; Taylor, Stephen W.


The observation that a molecular electron density is close to the superposition of its constituent atoms leads naturally to the idea of modeling a density by a sum of nuclear-centered, spherically symmetric functions. The functions that are optimal in a least-squares sense are known as Stewart atoms. Previous attempts to construct Stewart atoms by expanding them in an auxiliary basis have been thwarted by slow convergence with respect to the size of the auxiliary basis used. We present a method...[Show more]

CollectionsANU Research Publications
Date published: 2004-05-01
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1691401


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