Limited-Basis-Set Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

Abstract

Self-consistent-field wave functions for the transition-metal atoms in their neutral ground-state configurations have been obtained that are close approximations to conventional, restricted Hartree-Fock functions. The atomic orbitals have been expanded in terms of linear combinations of orbitals from a basis set of 11 exponential Slater-type functions. Both the linear expansion coefficients and the nonlinear exponential parameters have been optimized by means of standard variational procedures. The results show that from 80 to 90% of the energy improvement between simple Slater orbitals with nonoptimized screening parameters and the true Hartree-Fock results is obtained by using this limited, optimized basis.