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

研究成果: Article査読

13 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)827-832
ページ数6
ジャーナルJournal of Chemical Physics
111
3
DOI
出版ステータスPublished - 1999 7 15

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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