Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms

Abstract

Contracted Gaussian-type function basis sets have been produced for the first-row transition-metal atoms Sc through Cu for use in molecular SCF calculations. The basis functions consist of 15 s-type, eight p-type, and five d-type Gaussian primitives contracted to a four s-type, two p-type, and one d-type basis set and are exponent and coefficient optimized after contraction. It is shown that this basis set is of single-zeta quality for the core functions and of double-zeta quality for the valence-electron functions. Relaxation of the degree of contraction results in a significant lowering of the total energy.