The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory

Theoretical Chemistry Accounts

Volumn 107, Issue 6, 2002, Pages 362-371

  Poater, Jordi ^a   Solà, Miquel ^a   Duran, Miquel ^a   Fradera, Xavier ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Delocalization index; Density functional theory; Electron pair density; Localization index; Topological analysis

Indexed keywords

ARTICLE; ATOM; CALCULATION; CORRELATION ANALYSIS; DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRON; STRUCTURE ANALYSIS;

EID: 0012803036     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0356-8     Document Type: Article

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