Ab Initio Calculations Methods and Applications in Chemistry / by Petr Carsky, Miroslav Urban.
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 "approximatel...
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