The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems.
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14 July 2006
Research Article|
July 11 2006
Electron localization function at the correlated level
Eduard Matito;
Eduard Matito
Institut de Química Computacional,
Universitat de Girona
, 17071 Girona, Catalonia, Spain and Departament de Química, Universitat de Girona
, 17071 Girona, Catalonia, Spain
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Bernard Silvi;
Bernard Silvi
Laboratoire de Chimie Théorique (UMR-CNRS 7616),
Université Pierre et Marie Curie-Paris 6
, 4 Place Jussieu, 75252 Paris Cédex, France
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Miquel Duran;
Miquel Duran
Institut de Química Computacional,
Universitat de Girona
, 17071 Girona, Catalonia, Spain and Departament de Química, Universitat de Girona
, 17071 Girona, Catalonia, Spain
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Miquel Solà
Miquel Solà
Institut de Química Computacional,
Universitat de Girona
, 17071 Girona, Catalonia, Spain and Departament de Química, Universitat de Girona
, 17071 Girona, Catalonia, Spain
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J. Chem. Phys. 125, 024301 (2006)
Article history
Received:
February 27 2006
Accepted:
May 11 2006
Citation
Eduard Matito, Bernard Silvi, Miquel Duran, Miquel Solà; Electron localization function at the correlated level. J. Chem. Phys. 14 July 2006; 125 (2): 024301. https://doi.org/10.1063/1.2210473
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