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

Abstract

Relativistic basis sets for first-row atoms have been constructed by using the near-Hartree-Fock (nonrelativistic) eigenvectors calculated by Partridge. These bases generate results of near-Dirac-Hartree-Fock quality. Relativistic total and orbital energies, relativistic corrections to the total energy, and magnetic interaction energies for the first-row atoms have been presented. The smallest Gaussian expansions (13s8p expansions) yield Dirac-Hartree-Fock total energies accurate through six significant digits, while the largest expansions (18s13p expansions) give these energies accurate through seven significant digits. These results are more accurate than some of the results reported earlier, particularly for the open-shell atoms, indicating that the basis employed is reasonably economical for relativistic calculations. (C) 1995 , Inc.