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Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
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- Thielen, Sebastian M. (author)
- Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
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- Hodecker, Manuel (author)
- KTH,Teoretisk kemi och biologi,Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
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- Piazolo, Julia (author)
- Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
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- Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany Teoretisk kemi och biologi (creator_code:org_t)
- AIP Publishing, 2021
- 2021
- English.
- In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 154:15
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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- Dreuw, Andreas
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