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Huckel molecular orbital method generalizations

The primary reason for interest in extended Huckel today is because the method is general enough to use for all the elements in the periodic table. This is not an extremely accurate or sophisticated method however, it is still used for inorganic modeling due to the scarcity of full periodic table methods with reasonable CPU time requirements. Another current use is for computing band structures, which are extremely computation-intensive calculations. Because of this, extended Huckel is often the method of choice for band structure calculations. It is also a very convenient way to view orbital symmetry. It is known to be fairly poor at predicting molecular geometries. [Pg.33]


See other pages where Huckel molecular orbital method generalizations is mentioned: [Pg.151]    [Pg.729]    [Pg.650]    [Pg.46]    [Pg.11]    [Pg.147]    [Pg.18]    [Pg.14]    [Pg.126]    [Pg.456]    [Pg.12]    [Pg.87]    [Pg.286]    [Pg.782]    [Pg.18]    [Pg.67]    [Pg.50]    [Pg.283]   
See also in sourсe #XX -- [ Pg.259 , Pg.260 , Pg.261 , Pg.262 ]




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