A new localization scheme for the elongation method

Feng Long Gu, Yuriko Aoki, Jacek Korchowiec, Akira Imamura, Bernard Kirtman

    研究成果: Contribution to journalArticle査読

    100 被引用数 (Scopus)

    抄録

    A different localization scheme for the elongation method is developed based on regional molecular orbitals. This scheme is more efficient and more accurate than the previous one especially for covalently bonded systems with strongly delocalized π electrons. Ab initio test calculations have been performed on three model systems: water chains, polyglycine, and cationic cyanine chains. The dependence on the size of the starting clusters and the effect of the basis set are investigated. Our results are compared with conventional ab initio calculations and it is found in all cases that the error per added unit levels off to a satisfactorily small value as long as the starting cluster is sufficiently large.

    本文言語英語
    ページ(範囲)10385-10391
    ページ数7
    ジャーナルJournal of Chemical Physics
    121
    21
    DOI
    出版ステータス出版済み - 12 1 2004

    All Science Journal Classification (ASJC) codes

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

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