Frozen core potential scheme with a relativistic electronic Hamiltonian: Theoretical connection between the model potential and all-electron treatments

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This Letter proposes an accurate scheme using frozen core orbitals, called the frozen core potential (FCP) method, to theoretically connect model potential calculations to all-electron (AE) ones. The present scheme is based on the Huzinaga-Cantu equation combined with spin-free relativistic Douglas-Kroll-Hess Hamiltonians. The local unitary transformation scheme for efficiently constructing the Hamiltonian produces a seamless extension to the FCP method in a relativistic framework. Numerical applications to coinage diatomic molecules illustrate the high accuracy of this FCP method, as compared to AE calculations. Furthermore, the efficiency of the FCP method is also confirmed by these calculations.

元の言語English
ページ(範囲)341-348
ページ数8
ジャーナルChemical Physics Letters
592
DOI
出版物ステータスPublished - 2014 1 30

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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