Ab initio relativistic effective potentials with spin–orbit operators. V. Ce through Lu

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Abstract
Ab initio averaged relativistic effective core potentials, spin–orbit operators, and valence basis sets are reported for the fourteen lanthanide elements Ce through Lu in the form of expansions in Gaussian‐type functions. Gaussian basis sets with atomic orbital coefficients for low energy states of each atom are also tabulated. Hartree–Fock orbital energies calculated in conjunction with the relativistic effective core potentials using the j‐j coupling scheme agree to within 10% of those due to numerical all‐electron Dirac–Fock calculations. Excitation energies, ionization potentials, and spin–orbit splittings are compared to all electron, energy‐adjusted effective core potential, and experimental results.