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• W2058551804 abstract "We developed new model core potentials (MCPs) for s-block elements from Na to Ra, in which the outer core (n − 1)s and (n − 1)p electrons are treated explicitly together with the ns electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show excellent performance in describing the electronic structures of atoms and molecules, bringing about accurate ionization potentials of atoms and very good spectroscopic constants of ionic and covalent molecules. The results obtained with the new MCPs are very close to the ones obtained using the all-electron correlation consistent basis sets of Dunning. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007" @default.
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• W2058551804 date "2007-01-01" @default.
• W2058551804 modified "2023-09-23" @default.
• W2058551804 title "Revised model core potentials of s-block elements" @default.
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• W2058551804 doi "https://doi.org/10.1002/jcc.20612" @default.
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