HIGH-QUALITY GAUSSIAN-BASIS SETS FOR 4TH-ROW ATOMS

Energy-optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed; (24s 16p 10d) and (26s 16p 10d) sets which we expand to 13 d and 19 p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum the (26s ]6p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284-mu-E(H) above the numerical Hartree-Fock energies.