Analytical Hartree-Fock wave functions subject to cusp and asymptotic constraints: He to Xe, Li+ to Cs+, H- to I-

Analytical, variational approximations to Hartree-Fock wave functions are c onstructed for the ground states of all the neutral atoms from He to Xe, th e cations from Li+ to Cs+, and the stable anions from H- to I-. The wave fu nctions are constrained so that each atomic orbital agrees well with the el ectron-nuclear cusp condition and has good long-range behavior. Painstaking optimization of the exponents and principal quantum numbers of the Slater- type basis functions allows us to reach this goal while obtaining total ene rgies that, at worst, are a few microHartrees above the numerical Hartree-F ock limit values. The wave functions are freely available by anonymous ftp from okapi.chem.unb.ca or upon request to the authors. (C) 1999 John Wiley & Sons, Inc.