Strictly localized molecular orbitals

1 January 1981

journal article
research article
Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

Vol. 77 (7) , 1129-1131
https://doi.org/10.1039/f29817701129

Abstract

Some possibilities and limitations of the strictly localized model of molecular wave functions are discussed in the light of CNDO/2 calculations. The analysis of non-orthogonal localized molecular orbitals obtained from usual SCF wavefunctions gives some insight into the effects omitted from the strictly localized model.

Keywords

MODEL
MOLECULAR ORBITALS
LOCALIZED MOLECULAR
SCF WAVEFUNCTIONS
CNDO/2 CALCULATIONS
ORTHOGONAL LOCALIZED
WAVE FUNCTIONS
EFFECTS OMITTED
USUAL SCF

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