A resolvent technique for the simulated ab initio molecular orbital (SAMO) method

Abstract

The purpose of this paper is twofold. Firstly, we show how the Koster-Slater equations for impurities in solids may be applied to the simulated ab initio molecular orbital (SAMO) method. The resulting equations are modified and a method of generating eigenvalues and eigenvectors of perturbed molecular systems is discussed in detail. The method is shown to be much quicker than normal eigenvalue techniques for problems of the type involving interactions between small systems and large ones. Secondly, we compare eigenvalues and first-order properties of SAMO wavefunctions of octane with SCF wave functions. The agreement is excellent in all properties studied.