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Maximum overlap approximation calculations on polyatomic molecules. V. Principal equations of the extended-maximum-overlap-approximation method

R. Boča

Department of Inorganic Chemistry, Slovak Technical University, 880 37 Bratislava

 

Abstract: Simplified basic formulas of the EMOA method are presented. The method is a general one for the construction of hybrid AOs in arbitrary polycentric mols. and is based on the max. overlap principle. Resulting simple matrix equations for hybridization coeffs. can be solved by a fast converging iterative procedure so that much computing time is saved.

Full paper in Portable Document Format: 341a18.pdf

 

Chemical Papers 34 (1) 18–28 (1980)

Sunday, June 20, 2021

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