The ab initio neglect of differential diatomic overlap method |
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| Authors: | Brian J Duke Dr Michael P S Collins |
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| Institution: | (1) Department of Chemistry, Bayero University, P.M.B. 3011 Kano, Nigeria |
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| Abstract: | The ab initio Neglect of Differential Diatomic Overlap (N.D.D.O.) method of Roby is tested numerically for an extensive series of molecules. Agreement with the full ab initio molecular orbital method is poor. Total energies are more negative and dipole moments are overestimated. The failings of the N.D.D.O. method are accounted for using multipole-multipole expansions. |
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| Keywords: | Neglect of differential diatomic overlap (N D D O ) method Ab initio molecular orbitals |
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