抄録
Recent developments on quantum chemical methods of molecules allow us to know detailed informations of chemical bonds in inorganic materials. There are, however, some diffculties arisen from the finite cluster treatments. Using the quantitative knowledges of chemical bonds, we can calculate and predict structures and physical properties by means of molecular simulation methods. The semiempirical and empirical treatments of the interactions between atoms are discussed for the use in the molecular simulations.
