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Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom

✍ Scribed by Viktor Bezugly; Pawel Wielgus; Frank R. Wagner; Miroslav Kohout; Yuri Grin

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 237 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20875

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✦ Synopsis

Abstract

Electron localizability indicators based on the same‐spin electron pair density and the opposite‐spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case. © 2007 Wiley Periodicals, Inc. J Comput Chem 29: 1198–1207, 2008

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Electron localizability indicators ELI-D and ELIA based on the electron pair density are studied for the correlated ground-state wavefunctions of N 2 , O 2 , F 2 , and Ne 2 diatomics. Different basis sets and reference spaces are used for the multireference configuration interaction method following