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Iterative extended Huckel theory

All valence electron (AVE) calculations (simultaneous treatment of tr- and ir-electrons) Three treatments (i) EHT (extended Hiickel theory) (ii) lEHT (iterative extended Huckel theory) (iii) CNDO treatment (an SCF MO type) 68MI40908 68MI40907 69MI40907... [Pg.505]

Koopmans theorem values are given in parentheses b Iterative Extended Huckel Theory (IEHT)... [Pg.42]

The Huckel methods perform the parameterization on the Fock matrix elements (eqs. (3.50) and (3.51)), and not at the integral level as do NDDO/INDO/CNDO. This means that Huckel methods are non-iterative, they only require a single diagonalization of the Fock (Huckel) matrix. The Extended Huckel Theory (EHT) or Method (EHM), developed primarily by Hoffmann again only considers the valence electrons. It makes use of Koopmans theorem (eq. (3.46)) and assigns the diagonal elements in the F... [Pg.92]

In analogy to extended Huckel theory, there are also charge iterative methods for simple Huckel theory. The equivalent of eq. (3.90) is... [Pg.55]

See other pages where Iterative extended Huckel theory is mentioned: [Pg.340]    [Pg.2]    [Pg.340]    [Pg.2]    [Pg.54]   
See also in sourсe #XX -- [ Pg.5 ]



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