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The frozen core approximation in solid state and molecular calculations

✍ Scribed by E.C. Snow; J.H. Wood


Book ID
103012817
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
275 KB
Volume
25
Category
Article
ISSN
0009-2614

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✦ Synopsis


Total energies. from a self-consistent APW calculation on copper, ore determined using two choices of core configuration. These energies are com'p8ed to the equivalent atomic energies to evaluate the validity of the "frozen" core approsimation.


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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