Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

Rolf H. Myhre, Sonia Coriani, Henrik Koch

Research output: Contribution to journalJournal articleResearchpeer-review


Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high energy valence-excited states. However, their-locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization-tool to analyze the excitations using the difference between the-ground-state and excited-state electron densities.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Issue number6
Pages (from-to)2633-2643
Number of pages11
Publication statusPublished - 2016
Externally publishedYes


Dive into the research topics of 'Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory'. Together they form a unique fingerprint.

Cite this