Watanabe, Noboru ; Ten-no, Seiichiro ; Pal, Sourav ; Iwata, Suehiro ; Udagawa, Yasuo (1999) Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model Journal of Chemical Physics, 111 (3). pp. 827-832. ISSN 0021-9606
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Official URL: http://link.aip.org/link/JCPSA6/v111/i3/p827/s1
Related URL: http://dx.doi.org/10.1063/1.479369
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 25898 |
| Deposited On: | 04 Dec 2010 11:03 |
| Last Modified: | 05 Mar 2011 05:48 |
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