LIBROS DEL AUTOR: petr carsky

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  • Ab Initio Calculations
    Miroslav Urban / Petr Carsky
    Until recently quantum chemical ab initio calculations were re­ stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : 'Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera­ ture 'approximately eighty calculations, three-fourths of which are for diatomic ...
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