Computational tools for the electron localization function topological analysis

The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described. These algorithms take advantage of the factorizat...

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Bibliographic Details
Published in:Computers & chemistry 1999-01, Vol.23 (6), p.597-604
Main Authors: Noury, Stéphane, Krokidis, Xénophon, Fuster, Franck, Silvi, Bernard
Format: Article
Language:English
Subjects:
Chemical bond
Electron localization
Populations
Topological analysis
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Summary:The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described. These algorithms take advantage of the factorization of the Cartesian Gaussian functions which enables to compute heavy CPU-consuming intermediates in external short loops. The performances of these algorithm, i.e., speed vs. accuracy are discussed.
ISSN:0097-8485
DOI:10.1016/S0097-8485(99)00039-X