Non-muffin-tin charge density corrections to multiple-scattering-Xα-method

Abstract

Previous calculations of the statistical (Xα) total energies using multiple-scattering molecular orbitals have assumed that the charge density has a muffin-tin form. In this paper, expressions are derived to estimate the error involved in this approximation. Preliminary calculations show that the error in the total energy is large with respect to the binding energy for the C2 and Ne2 molecules and small for the CH4 molecule.