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Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models

The Journal of chemical physics, 2017-04, Vol.146 (14), p.144109-144109 [Peer Reviewed Journal]

Author(s) ;info:eu-repo/semantics/openAccess ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.4979908 ;PMID: 28411605 ;CODEN: JCPSA6

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  • Title:
    Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
  • Author: Høyvik, Ida-Marie ; Myhre, Rolf Heilemann ; Koch, Henrik
  • Subjects: Clusters ; Eigenvalues ; Excitation ; Microprocessors ; Orbitals
  • Is Part Of: The Journal of chemical physics, 2017-04, Vol.146 (14), p.144109-144109
  • Description: In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level of theory is used to generate correlated natural transition orbitals (CNTOs) for the high-level calculation by including both singles and doubles information in the construction of the transition orbitals. The inclusion of the doubles excitation information is essential to obtain a set of orbitals that all contain physical information, in contrast to the natural transition orbitals where only a small subset of the virtual orbitals contains physical information. The CNTOs may be included in an active space based on a cutoff threshold for the eigenvalues corresponding to the orbitals. We present MLCC results for core excitation energies calculated using coupled cluster singles and doubles (CCSD) in the inactive space and CCSD with perturbative triples (CC3) in the active space. The use of CNTOs results in small errors compared to full CC3.
  • Publisher: United States: American Institute of Physics
  • Language: English;Norwegian
  • Identifier: ISSN: 0021-9606
    EISSN: 1089-7690
    DOI: 10.1063/1.4979908
    PMID: 28411605
    CODEN: JCPSA6
  • Source: NORA Norwegian Open Research Archives
    Alma/SFX Local Collection
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