Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters

Abstract

Applications of the discrete variational (DV) Xα molecular orbital method based on the self-consistent Hartree-Fock-Slater model to metal clusters are presented. Numerical basis functions are utilized in the present calculations. Variations of orbital energies and populations with exchange scaling parameter α are investigated. It is proved that the self-consistent-charge (SCC) approximation to the SCF method gives accurate orbital energies. The numerical basis SCC-DV-Xα method is shown to be very efficient for studies of rather large metal clusters such as Ni 13 .