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Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis

Sepp, Wolf-Dieter
Fricke, Burkhard

A fully relativistic four-component Dirac-Fock-Slater program for diatomics, with numerically given AO's as basis functions is presented. We discuss the problem of the errors due to the finite basis-set, and due to the influence of the negative energy solutions of the Dirac Hamiltonian. The negative continuum contributions are found to be very small.

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@article{urn:nbn:de:hebis:34-2008092223884,
  author    ={Sepp, Wolf-Dieter and Fricke, Burkhard},
  title    ={Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1987}
}