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Self-consistent-field calculations of core excited states

Besley, Nicholas A.; Gilbert, Andrew T. B.; Gill, Peter M. W.


The accuracy of core excitation energies and core electron binding energies computed within a Δself-consistent-field framework is assessed. The variational collapse of the core excited state is prevented by maintaining a singly occupied core orbital using an overlap criterion called the maximum overlap method. When applied to a wide range of small organic molecules, the resulting core excitation energies are not systematically underestimated as observed in time-dependent density functional...[Show more]

CollectionsANU Research Publications
Date published: 2009-03-25
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3092928


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