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Localized molecular orbitals different criteria

The adoption of different localization criteria does not lead to equivalent orbitals, as the given procedure usually applies iterative method. The iteration is repeated until the criterion chosen is fulfilled. In spite of this, LMOs obtained by different algorithms are quite similar. This similarity increases the hope, that a) the LMOs imply a serious, general (even interpretative) significance in the study of molecular electronic structure and b) the use of LMOs (especially their transferability property) might be helpful in studying extended/weakly interacting systems. [Pg.55]


See other pages where Localized molecular orbitals different criteria is mentioned: [Pg.28]    [Pg.298]    [Pg.1470]    [Pg.294]    [Pg.222]    [Pg.167]    [Pg.220]    [Pg.167]    [Pg.248]   
See also in sourсe #XX -- [ Pg.40 , Pg.54 , Pg.55 , Pg.56 ]




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