A new localization scheme for the elongation method

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

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    Abstract

    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.

    Original languageEnglish
    Pages (from-to)10385-10391
    Number of pages7
    JournalJournal of Chemical Physics
    Volume121
    Issue number21
    DOIs
    Publication statusPublished - Dec 1 2004

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    All Science Journal Classification (ASJC) codes

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

    Cite this

    Gu, F. L., Aoki, Y., Korchowiec, J., Imamura, A., & Kirtman, B. (2004). A new localization scheme for the elongation method. Journal of Chemical Physics, 121(21), 10385-10391. https://doi.org/10.1063/1.1812736