A cautionary note on the use of the froz
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Heinz Hofmann; Elke HΓΌnsele; Timothy Clark
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Article
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1990
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John Wiley and Sons
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English
β 275 KB
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Test calculations have shown that correlation energies calculated using the frozen-core approximation in programs, such as the Gaussian series, that assume the lowest MOs to be the core orbitals may be significantly in error. Some valence orbitals in systems involving the heavier alkali metals and e