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Core-Nucleus Repulsion Correction

In case of large overlapping or mutually penetrating cores a core-core repulsion correction (CCRC) to the point charge repulsion model in Eq. 27 is needed. A similar core-nucleus repulsion correction (CNRC) has to be applied for the interaction between nuclei of atoms treated without ECP and centers with large-core ECPs. A Bom-Mayer type ansatz proved to be quite successful to model the pairwise repulsive correction [206,207]... [Pg.835]

See other pages where Core-Nucleus Repulsion Correction is mentioned: [Pg.609]    [Pg.115]    [Pg.115]    [Pg.835]    [Pg.195]    [Pg.403]    [Pg.58]    [Pg.176]    [Pg.349]    [Pg.836]   
See also in sourсe #XX -- [ Pg.115 ]



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