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Title: Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules
Authors: Sepp, Wolf-DieterKolb, DietmarSengler, WolfhardHartung, HelmutFricke, Burkhard
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1986
Citation: In: Physical review / A, General physics. Melville NY : AIP. 33 (1986), Nr. 6, S. 3679-3687
Abstract: A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.
URI: urn:nbn:de:hebis:34-2008080623086
ISSN: 0556-27911050-2947
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