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 constructed for the ground states of all the neutral atoms from He to Xe, the cations from Li+ to Cs+, and the stable anions from H- to I-. The wave functions are constrained so that each atomic orbital agrees well with the electron-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 one to reach this goal while obtaining total energies that, at worst, are a few microHartrees above the numerical Hartree-Fock limit values. The wave functions are freely available by anonymous ftp from okapi-chem.unb,ca or upon request to the authors