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  • 1995-1999  (1)
  • 1999  (1)
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  • 1995-1999  (1)
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    Electronic Resource
    Electronic Resource
    Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 827-832 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The x-ray incoherent scattering factor S(q), which is also called the static structure factor, is very sensitive to electron correlation. In this study a method for calculating S(q) based on coupled cluster singles and doubles (CCSD) approach is developed and the computed S(q) of H2O, CH3OH, CH3CN, C6H6, and C6H12 are compared with experimental results. It is shown that the CCSD method improves theoretical S(q) of large molecules significantly compared with those by configuration interaction singles and doubles (CISD) previously employed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479369
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