Accurate universal basis set for H through Xe for Hartree–Fock calculations

Abstract

We have applied the generator coordinate Hartree–Fock method to generate Slater-type functions for the atoms from H through Xe. The Griffin–Hill–Wheeler–Hartree–Fock equations are integrated numerically generating a universal basis set for these atoms. When compared with the values obtained by Koga et al. [Phys. Rev. A 47 (1993) 4510] using a smaller but fully-optimized basis sets, it is generally observed that our Hartree–Fock ground state energies are equal for the atoms from He ( Z=2) to Mg ( Z=12), larger for the atoms from Al ( Z=13) to Kr ( Z=36), and lower for the atoms from Rb ( Z=37) to Xe ( Z=54). Moreover, our energy results compare satisfactorily with the corresponding atom-optimized and numerical Hartree–Fock calculations of Koga et al. [J. Chem. Phys. 103 (1995) 3000].