Density functional calculations for atomic clusters

The authors outline the way the HKS scheme is implemented, and to illustrate its usefulness by presenting some results recently obtained for the H2O and NH3 molecules. To establish notation, and to set up a discussion of a few essential points of special relevance to chemists, the authors describe briefly the main features of the HKS method. The second focus of the article was to describe and demonstrate the efficiency of an alternative basis to LCAO for performing density functional calculations. The authors have shown that the localized muffin-tin orbital basis gives good accuracy with a minimum number of radial functions and is so constructed as to simplify certain aspects of the energy calculation