A practical and efficient method to calculate AIM localization and delocalization indices at post-HF levels of theory

Journal of Computational Chemistry

Volumn 24, Issue 3, 2003, Pages 379-385

  Wang, Yi Gui ^a   Werstiuk, Nick Henry ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

Atomic overlap matrix (AOM); Delocalization and localization indices; Fermi correlation; Natural orbitals; Quantum theory of atoms in molecules (QTAIM)

Indexed keywords

CORRELATION METHODS; FUNCTIONS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

HARTREE-FOCK (HF) LEVELS;

QUANTUM THEORY;

EID: 0037325704     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10188     Document Type: Article

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