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J Chem Phys. 2005 May 1;122(17):174109.

Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg.

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  • 1TCM Group, Cavendish Laboratory, University of Cambridge, UK.

Erratum in

  • J Chem Phys. 2013 Jul 21;139(3):039902.


We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely nonlocal behavior resulting from the exchange interaction in a controlled manner, and represent the resulting pseudopotentials in an analytic form suitable for use within standard quantum chemistry codes. These pseudopotentials are suitable for use within Hartree-Fock and correlated wave function methods, including diffusion quantum Monte Carlo calculations.

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