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J Chem Phys. 2009 Apr 28;130(16):164108. doi: 10.1063/1.3119665.

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt.

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  • 1Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study, Massey University Albany, Auckland 0745, New Zealand.

Abstract

New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component multiconfiguration Hartree-Fock calculations, using atomic valence-energy spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations as reference data. The resulting two-component pseudopotentials replace the [Kr]4d(10)4f(14) cores of the 5d transition metals and can easily be split into a scalar-relativistic and a spin-orbit part. They reproduce the all-electron reference energy data with deviations of approximately 0.01 eV for configurational averages and approximately 0.05 eV for individual relativistic states. Full series of correlation consistent basis sets from double to quintuple-zeta have also been developed in this work for use with the new pseudopotentials. In addition, all-electron triple-zeta quality correlation consistent basis sets are also reported in order to provide calibration for the pseudopotential treatment. The accuracy of both the pseudopotentials and basis sets are assessed in extensive coupled cluster benchmark calculations of atomic ionization potentials, electron affinities, and selected excitation energies of all the 5d metal atoms, including the effects of spin-orbit coupling.

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