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  • Thielen, Sebastian M., et al. (author)
  • Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
  • 2021
  • In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 154:15
  • Journal article (peer-reviewed)abstract
    • In this work, we present the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for the calculation of core-excited states and the simulation of x-ray absorption spectroscopy (XAS). Excitation energies and oscillator strengths of small- to medium-sized organic molecules have been computed using the second-order and extended second-order UCC schemes (CVS-UCC2 and CVS-UCC2-x) as well as the third-order scheme (CVS-UCC3). All results are compared to the corresponding algebraic-diagrammatic construction methods and experimental data. The agreement between CVS-UCC and experimental data demonstrates its potential as a new approach for the calculation of XAS.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Dreuw, Andreas (1)
Rehn, Dirk R. (1)
Hodecker, Manuel (1)
Thielen, Sebastian M ... (1)
Piazolo, Julia (1)
University
Royal Institute of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2021 (1)

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