Relativistic all-electron coupled-cluste
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Uzi Kaldor; Bernd A. Heß
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Article
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1994
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Elsevier Science
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English
⚖ 589 KB
A one-component relativistic method, based on the Douglas-Kroll transformation, is combined with the Fock-space coupledcluster method for treating electron correlation. The method is applied to the gold atom. the AuH molecule, and their ions. Excitation energies, ionization potentials, electron affi