A systematic preparation of new contracted Gaussian-type orbital basis sets. II. Test basis set for Cu2 molecule with and without splitting of the outer orbitals

In the previous paper, the two new minimal contracted Gaussian-type orbitals (CGTO’s) are presented for Sc through Zn. Both sets gave excellent orbital energy values for the valence shell atomic orbitals. In the present paper the valence shell orbitals are split into two parts in order to describe the molecular environment, a step which brings improvements especially for the inner shells, 1s, 2s, and 2p atomic orbitals. The basis sets are tested by use in the SCF calculation on the Cu2 molecule.