IMPROVED ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR ATOMS AND IONS WITHN-LESS-THAN-OR-EQUAL-TO-54

Improved Roothaan-Hartree-Fock wave functions are reported for the gro und states of all the neutral atoms from He to Xe, singly char ed cati ons from Li+ to Cs+, and stable singly charged anions from H- to I-. O ur neutral atom wave functions are an improvement over those of Clemen ti and Roetti [At. Data Nucl. Data Tables 14, 177 (1974)], Bunge et al . [Phys. Rev. A 46, 3691 (1992)] and Koga et al. [Phys. Rev. A 47, 451 0 (1993)]. The ion wave functions are an improvement over those of Cle menti and Roetti, and Koga er al. [J. Phys. B 26, 2529 (1993)]. In all cases, the current wave functions predict energies within 1.3X10(-5) hartrees of the numerical Hartree-Fock limit. (C) 1995 American Instit ute of Physics.