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Ab initio relativistic effective potentials with spin-orbit operators. VI. Fr through Pu

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Abstract

Ab initio averaged relativistic effective core potentials (AREP), spin-orbit (SO) operators, and valence basis sets are reported for the elements Fr through Pu in the form of expansions in Gaussian-type functions. Gaussian basis sets with expansion coefficients for the low-energy states of each atom are given. Atomic orbital energies calculated under the jj coupling scheme within the self-consistent field approximation and employing the AREP'S in their unaveraged form (REP'S) agree to within 10% of orbital energies due to numerical all-electron Dirac–Fock calculations. The accuracy of the AREP'S and so operators is also shown to be good through comparisons of calculated so splitting energies with all-electron Dirac–Fock results.

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