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Complete neglect of differential overlap CNDO approach

Ihc complete neglect of differential overlap (CNDO) approach of Pople, Santry and Segal u as the first method to implement the zero-differential overlap approximation in a practical fashion [Pople et al. 1965]. To overcome the problems of rotational invariance, the two-clectron integrals (/c/c AA), where fi and A are on different atoms A and B, were set equal to. 1 parameter which depends only on the nature of the atoms A and B and the ii ilcniuclear distance, and not on the type of orbital. The parameter can be considered 1.0 be the average electrostatic repulsion between an electron on atom A and an electron on atom B. When both atomic orbitals are on the same atom the parameter is written , A tiiid represents the average electron-electron repulsion between two electrons on an aiom A. [Pg.109]


See other pages where Complete neglect of differential overlap CNDO approach is mentioned: [Pg.279]    [Pg.138]   
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CNDO (complete neglect of differential

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Complete Neglect of Differential Overlap

Complete Neglect of Differential Overlap CNDO)

Complete neglect of differential

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Neglect of overlap

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