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Title: Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis
Other Titles: Paper presented at the Adriatico Conference "Relativistic Many-Body Problems", Triests, june 30 - july 4, 1986
Authors: Sepp, Wolf-DieterFricke, Burkhard
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1987
Citation: In: Physica scripta. Stockholm : The Royal Swedish Academy of Sciences. Vol. 36 (1987), S. 268 - 270
Abstract: 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.
URI: urn:nbn:de:hebis:34-2008092223884
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