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Symmetry and density functionals

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The energies of different states belonging to an orbitally degenerate term are not consistent when evaluated with density functionals currently in use. This problem arises because the functionals do not transform according to the totally symmetric irreducible representation of the appropriate point group. A physically correct form can be obtained by projection.
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Document Type: Research Article

Affiliations: University Chemical Laboratories Lensfield Road Cambridge CB2 1EW UK

Publication date: 2005-01-01

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