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NOSTAR deletion

Instead of a single deletion, let us now consider NOSTAR deletion of all interactions with non-Lewis NBOs. In this case, we obtain the occupancy and energy changes shown in 1/0-5.6, in which all Lewis-type NBOs are restored to exact double occupancy and all non-Lewis NBOs are completely vacant, corresponding to the idealized NLS limit... [Pg.110]

Figure 9.4 Reoptimized NOSTAR structure of (HF)2, with DEL keyUst options used to delete all non-Lewis interactions (esp., the intermolecular charge transfer). Figure 9.4 Reoptimized NOSTAR structure of (HF)2, with DEL keyUst options used to delete all non-Lewis interactions (esp., the intermolecular charge transfer).

See other pages where NOSTAR deletion is mentioned: [Pg.1805]    [Pg.1805]    [Pg.107]    [Pg.111]    [Pg.1805]    [Pg.1805]    [Pg.107]    [Pg.111]    [Pg.1805]    [Pg.112]    [Pg.214]   
See also in sourсe #XX -- [ Pg.107 ]




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