Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model

Noboru Watanabe, Seiichiro Ten-no, Sourav Pal, Suehiro Iwata, Yasuo Udagawa

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)827-832
Number of pages6
JournalJournal of Chemical Physics
Volume111
Issue number3
DOIs
Publication statusPublished - 1999 Jul 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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