HARTREE-FOCK WAVE-FUNCTIONS WITH A MODIFIED GTO BASIS FOR ATOMS

We have solved the atomic Hartree-Fock equations by using the algebrai c approach, expanding the single-particle radial wave function in term s of a modified Gaussian type orbitals (GTOs) basis. Several atomic pr operties such as Kato's cusp condition for the electron density or the correct asymptotic behavior of the electron momentum density distribu tion are accurately verified. Additionally the energy of the atomic gr ound state can be obtained by using a smaller number of basis function s than in standard GTO expansions. This study has been performed for s everal atoms of the first three rows. (C) 1997 John Wiley & Sons, Inc.