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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 15(22), p. 8182-8192, 2020

DOI: 10.1039/c9cp06592j

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Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

Journal article published in 2020 by Katherine J. Oosterbaan ORCID, Alec F. White, Diptarka Hait ORCID, Martin Head-Gordon ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method and their impact on the calculation of core-excited states.