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Updated: Mar 21, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.

Rolf H Myhre1,2, Sonia Coriani3,4, Henrik Koch1,2

  • 1Department of Chemistry, Norwegian University of Science and Technology (NTNU) , 7491 Trondheim, Norway.

Journal of Chemical Theory and Computation
|May 17, 2016
PubMed
Summary

Calculating core excited states is difficult due to high-energy valence states. This study shows multilevel coupled cluster theory accurately computes core spectra, aided by a new electron density visualization tool.

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