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.

Original languageEnglish
Pages (from-to)341-348
Number of pages8
JournalChemical Physics Letters
Publication statusPublished - 2014 Jan 30


ASJC Scopus subject areas

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

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