An efficient unrestricted pcm-elongation method for large high-spin polymer/dendrimer systems

    研究成果: ジャーナルへの寄稿学術誌査読

    1 被引用数 (Scopus)

    抄録

    The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.

    本文言語英語
    ページ(範囲)667-680
    ページ数14
    ジャーナルZeitschrift fur Physikalische Chemie
    230
    5-7
    DOI
    出版ステータス出版済み - 5月 28 2016

    !!!All Science Journal Classification (ASJC) codes

    • 物理化学および理論化学

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