ACCURATE UNIVERSAL BASIS-SET FOR H THROUGH SE FOR HARTREE-FOCK CALCULATIONS

We have applied the generator coordinate Hartree-Fock method to genera te Slater-type functions for the atoms from H through Xe. The Griffin- Hill-Wheeler-Hartree-Fock equations are integrated numerically generat ing a universal basis set for these atoms. When compared with the valu es obtained by Koga et al. [Phys. Rev. A 47 (1993) 4510] using a small er but fully-optimized basis sets, it is generally observed that our H artree-Fock ground state energies are equal for the atoms from He(Z = 2) to Mg(Z = 12), larger for the atoms from AI(Z = 13) to Kr(Z = 36), and lower for the atoms from Rb(Z = 37) to Xe(Z = 54). Moreover, our e nergy results compare satisfactorily with the corresponding atom-optim ized and numerical Hartree-Fock calculations of Koga et al. [J. Chem. Phys. 103 (1995) 3000]. (C) 1998 Elsevier Science B.V. All rights rese rved.