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 Ni₁₃.