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Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials.

Florian Weigend1, Alexander Baldes

  • 1Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, D-76021 Karlsruhe, Germany. florian.weigend@kit.edu

The Journal of Chemical Physics
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New segmented contracted basis sets were developed for heavy elements, optimized for Dirac-Fock effective core potentials (ECPs) and including spin-orbit (SO) coupling. These sets enhance accuracy for relativistic quantum chemistry calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Effects

Background:

  • Accurate electronic structure calculations require reliable basis sets.
  • Effective Core Potentials (ECPs) simplify calculations for heavy elements.
  • Spin-orbit (SO) coupling is crucial for understanding properties of heavy elements.

Purpose of the Study:

  • To develop and optimize segmented contracted basis sets for 4d, 5d, 5s, and 6s elements.
  • To optimize these basis sets for Dirac-Fock effective core potentials (ECPs).
  • To extend the basis sets for two-component self-consistent-field (SCF) treatments including spin-orbit (SO) coupling.

Main Methods:

  • Optimization of basis sets based on previous sets for Wood-Boring ECPs.
  • Development and optimization of extensions for two-component SCF treatments with SO coupling.
  • Assessment of reliability by comparing with a large reference basis set for various compounds.

Main Results:

  • Segmented contracted basis sets of split (double zeta) to quadruple zeta valence quality were generated.
  • Basis sets were optimized for Dirac-Fock ECPs and extended for SO coupling.
  • Reliability was confirmed through comparisons with a large reference basis set for over 80 compounds.

Conclusions:

  • The developed basis sets provide accurate results for chemical applications.
  • The study documents the effects of different ECPs and SO coupling on density functional theory calculations.
  • These optimized basis sets are valuable tools for relativistic quantum chemistry.