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A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory
Author(s) -
Wang YiGui,
Werstiuk Nick Henry
Publication year - 2003
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.10188
Subject(s) - gaussian , delocalized electron , wave function , set (abstract data type) , computational chemistry , statistical physics , molecular orbital , hartree–fock method , molecule , mathematics , physics , computer science , quantum mechanics , chemistry , programming language
A practical and efficient method is proposed for calculating localization and delocalization indices at post‐Hartree‐Fock levels, and the method is tested at the CISD/6‐311G++( 2d , 2p ) level for a large set of molecules. Our method, which utilizes wave functions written in the natural molecular orbital format and obtained with GAUSSIAN 94 or GAUSSIAN 98, convincingly extends the concepts established at the HF level. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 379–385, 2003