NEAR-DIRAC-HARTREE-FOCK RESULTS FOR FIRST-ROW ATOMS CALCULATED WITH GTO BASIS-SETS

Relativistic basis sets for first-row atoms have been constructed by u sing the near-Hartree-Fock (nonrelativistic) eigenvectors calculated b y Partridge. These bases generate results of near-Dirac-Hartree-Fock q uality. Relativistic total and orbital energies, relativistic correcti ons to the total energy, and magnetic interaction energies for the fir st-row atoms have been presented. The smallest Gaussian expansions (13 s8p expansions) yield Dirac-Hartree-Fock total energies accurate throu gh six significant digits, while the largest expansions (18s13p expans ions) give these energies accurate through seven significant digits. T hese results are more accurate than some of the results reported earli er, particularly for the open-shell atoms, indicating that the basis e mployed is reasonably economical for relativistic calculations. (C) 19 95 John Wiley & Sons, Inc.