Abstract
The linear combination of Gaussian-type orbitals (LCGTO) approach to Xa and density functional theory is reviewed, with particular emphasis on applications to large molecules and clusters. Fitting the potential is central to the LCGTO approach, and efficient and accurate ways to do so are described. Model cluster calculations apply these methods to the adsorption of alkali atoms and carbon monoxide on transition metal surfaces as well as the problem of CO vibrational shifts upon alkali coadsorption.
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