Calculation of the total energy in the multiple scattering-Xα 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.