Structure and properties of transition‐metal compounds. A systematic study of basis set effects in ab initio SCF calculations

The recently developed Gaussian basis functions [2] were used in calculations on the ground electronic states of molecules containing transition‐metal atoms: ScF3, TiCl4, ZrCl4, Cr(CO)6, Ni(CO)4, CuF, CuCl, Zn(CH3)2, and Cd(CH3)2. The usefulness of minimal basis sets, the importance of splitting of the valence part of the minimal basis sets, the role of the triple splitting of the d‐block functions, and the need for p‐, d‐, and f‐type polarization functions were discussed in the context of the geometrical structure and the firstorder electronic properties of the transition‐metal atom compounds.