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Elsevier, Journal of Electron Spectroscopy and Related Phenomena, (75), p. 109-115

DOI: 10.1016/0368-2048(95)02380-1

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The ab initio calculation of very many triply ionized states of molecular systems

Journal article published in 1995 by G. Handke, A. Tarantellib, F. Tarantelli ORCID, A. Tarantelli, L. S. Cederbaum
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We report on the implementation and first application of the second order algebraic diagrammatic construction approximation of the three-particle Green's function. This method allows the ab initio calculation of a large number of triply ionized states. As a first example the triple ionization spectrum of the water molecule is investigated. The results obtained with this method are discussed and shown to be of comparable accuracy to those of configuration interaction calculations of much larger and faster scaling computational size.