Premium
Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom
Author(s) -
Bezugly Viktor,
Wielgus Pawel,
Wagner Frank R.,
Kohout Miroslav,
Grin Yuri
Publication year - 2008
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.20875
Subject(s) - wave function , atom (system on chip) , atomic physics , electron , electronic correlation , chemistry , argon , space (punctuation) , electron density , electron pair , spin (aerodynamics) , basis (linear algebra) , physics , quantum mechanics , mathematics , geometry , linguistics , philosophy , computer science , thermodynamics , embedded system
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