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Charge distribution, semiempirical molecular orbital modeling

The MOPAC program (Molecular Orbital PACkag) (26) Is one of the popular quantum mechanical semiempirical methods. The AM1 (Austin Model 1), developed by Michael Dewar (26), is a generalization of the modified neglect of differential diatomic overlap (MNDO) approximation. Often, AM1 is implemented in the MOPAC, and MOPAC(AMt) has been widely used to minimize molecular conformations, to calculate electronic configuration, and to predict such properties as electron distribution and partial charges. [Pg.109]

See other pages where Charge distribution, semiempirical molecular orbital modeling is mentioned: [Pg.362]    [Pg.81]    [Pg.193]    [Pg.212]    [Pg.82]    [Pg.615]    [Pg.81]    [Pg.387]    [Pg.56]    [Pg.193]    [Pg.161]   
See also in sourсe #XX -- [ Pg.40 ]



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