Calculation of the total energy in the multiple scattering-<i>X</i>α method. II. Numerical technique and results

Abstract

In the previous paper (I) it was shown how in general the error caused by the muffin-tin approximation in the calculation of the Xα total energy could be estimated and could thereby establish an upper bound to the exact Xα energy of a molecular or solid state system. In the present paper (II) we describe the numerical techniques used to evaluate the non-muffin-tin correction to the muffin-tin Xα energy and give the results for two pilot calculations on the C2 and Ne2 molecules. It is found that the NMT correction results in a dramatic qualitative and quantitative improvement in the potential curves of these two molecules.