Abstract
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 language | English |
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Journal | Journal of Chemical Theory and Computation |
Volume | 12 |
Issue number | 6 |
Pages (from-to) | 2633-2643 |
Number of pages | 11 |
ISSN | 1549-9618 |
DOIs | |
Publication status | Published - 2016 |
Externally published | Yes |