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A cautionary note on the use of the frozen-core approximation for correlation energy calculations involving alkali metals (1990)

Hofmann, Heinz ; Hünsele, Elke ; Clark, Timothy

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 11 (1990), S. 1147-1150

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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 electronegative elements have lower energies than the highest core orbitals of the metal and are therefore erroneously omitted from the correlation energy calculation. Some examples are discussed.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540111005

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