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Molecular orbital theory MOPAC

MOPAC is a general-purpose semiempirical molecular orbital program for the study of chemical structures and reactions. It is available in desktop PC running Windows, Macintosh OS, and Unix-based workstation versions. It uses semiempirical quantum mechanical methods that are based on Hartree-Fock (HF) theory with some parameterized functions and empirically determined parameters replacing some sections of the complete HF treatment. The approximations in... [Pg.146]

See other pages where Molecular orbital theory MOPAC is mentioned: [Pg.26]    [Pg.332]    [Pg.435]    [Pg.52]    [Pg.325]    [Pg.147]    [Pg.109]    [Pg.176]   
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