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Localization maps by orbital partitioning of the electron density (1993)

Surján, Péter R. ; Pipek, János ; Paizs, Béla

Springer

Theoretical chemistry accounts 86 (1993), S. 379-389

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ISSN: 1432-2234

Keywords: Localization maps ; Orbital partitioning ; Electron density

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary We define a localization measure for one-determinantal wave-functions based on the partitioning of the total electron density to orbital contributions. The set of occupied orbitals is the more localized the fewer terms are necessary to describe the total density. This measure varies from point to point in space which leads to characteristic localization maps for molecules.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01122430

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