Improved relativistic energy-consistent pseudopotentials for 3d-transition metals |
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Authors: | Michael Dolg |
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Institution: | 1. Institut für Theoretische Chemie, Universit?t zu K?ln, Greinstr. 4, 50939, K?ln, Germany
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Abstract: | Energy-consistent relativistic pseudopotentials for 3d-transition metals Sc to Ni based on modified valence energies are proposed. The pseudopotentials are adjusted at the finite
difference level within the intermediate coupling scheme with respect to multi-configuration Dirac–Hartree–Fock data based
on the Dirac–Coulomb Hamiltonian with an estimate of the Breit contributions in quasidegenerate perturbation theory. Typically
a few hundred to thousand J levels arising from about 35 to 40 configurations ranging from the anion down to the highly charged
cation are considered as references. It is shown that introducing a small common energetic shift of all valence energies reduces
the errors in the parameter adjustment considerably. Results of highly correlated atomic and molecular test calculations using
large basis sets and basis set extrapolation techniques are presented.
To be submitted to Theoretical Chemistry Accounts (special volume on the occasion of Prof. Dr. H. Stoll's 60th birthday) |
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Keywords: | Pseudopotential Core-polarization potential Transition metals Transition metal oxides Spectroscopic constants |
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