New developments in the model potential method: ScO molecule

Abstract

An extension of Huzinaga's model potential method is presented and applied to the study of the equilibrium geometry of the ground electronic state of ScO. In the extended model potential method (EMP) the exchange interaction between the outer core and valence shells are handled more efficiently than in the standard MP method; furthermore, the long range behavior of the model potential is now independent on the reduction of the valence basis set. Using the new method, agreement with all electron results can be achieved in the difficult case of ScO molecule within 0.01 Å in Re, 20 cm-1 in ωe, 0.1-0.2 eV in the binding energy, and an order of 10 -3 a.u. in the valence orbital energies. © 1985 American Institute of Physics.