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

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    1 Citation (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)667-680
    Number of pages14
    JournalZeitschrift fur Physikalische Chemie
    Volume230
    Issue number5-7
    DOIs
    Publication statusPublished - May 28 2016

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

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