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Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd.

Kirk A Peterson1, Detlev Figgen, Michael Dolg

  • 1Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA. kipeters@wsu.edu

The Journal of Chemical Physics
|April 7, 2007
PubMed
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New scalar-relativistic pseudopotentials and spin-orbit potentials accurately simulate 4d transition metals. These energy-consistent potentials, developed using two-component calculations, reproduce atomic valence spectra with high fidelity for Y-Pd elements.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Atomic Physics

Background:

  • Accurate electronic structure calculations are crucial for understanding transition metal properties.
  • Scalar-relativistic and spin-orbit effects are significant for heavy elements like 4d transition metals.
  • Pseudopotential approximations are widely used to reduce computational cost, but their accuracy needs careful validation.

Purpose of the Study:

  • To develop and validate accurate scalar-relativistic pseudopotentials and spin-orbit potentials for the [Ar]3d(10) cores of 4d transition metals (Y-Pd).
  • To create accompanying correlation-consistent basis sets tailored for these pseudopotentials.
  • To assess the accuracy of the pseudopotential approximation by comparing with all-electron calculations.

Main Methods:

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  • Numerical two-component calculations were used to determine energy-consistent pseudopotentials and spin-orbit potentials.
  • Reference four-component all-electron calculations were performed using the multi-configuration Dirac-Hartree-Fock (MCDHF) method with the Dirac-Coulomb Hamiltonian and Breit interaction.
  • Correlation-consistent basis sets (cc-PP, cc-pwCV-PP, aug-cc-PP) were developed for use with the pseudopotentials.
  • Douglas-Kroll-Hess (DKH) Hamiltonian was employed to generate all-electron basis sets for benchmarking.

Main Results:

  • The developed pseudopotentials reproduce all-electron reference data with an average accuracy of 0.03 eV for configurational averages and 0.1 eV for individual relativistic states.
  • A comprehensive suite of basis sets, including those for 4s4p correlation and diffuse functions, was created.
  • Benchmark calculations of atomic ionization potentials and electronic excitation energies were performed using coupled cluster theory extrapolated to the complete basis set limit.

Conclusions:

  • The new energy-consistent pseudopotentials and spin-orbit potentials provide a highly accurate and efficient method for simulating 4d transition metals.
  • The accompanying basis sets are suitable for high-level quantum chemical calculations.
  • These developments facilitate more reliable theoretical studies of 4d transition metal chemistry and physics.