A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method

Abstract

The generator coordinate Hartree–Fock method is applied to generate a universal Gaussian basis set for the heavy atoms from Ce (Z=58) through Lr (Z=103). The Hartree–Fock energies obtained with our universal Gaussian basis set are compared with the new numerical Hartree–Fock results of Koga et al., when available, and with geometrical Gaussian basis sets results available in the literature. The universal Gaussian basis set presented here is generated taking into account the shell constraint (the sharing of exponential functions between all s, p, d, and f atomic orbitals), and can be used as starting basis set in ab initio relativistic Hartree–Fock–Roothaan calculations. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1565–1569, 1997