Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: Implementation and application

Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    20 Citations (Scopus)

    Abstract

    We have developed the spin-unrestricted divide-and-conquer (DC)-based linear-scaling self-consistent field method for treating open-shell systems (Kobayashi et al. in Chem Phys Lett 500:172, 2010). Because the method does not require the position of excess spins or charges, it made the treatment of large spin-delocalized systems tractable. The present study extends the DC-based unrestricted open-shell scheme to the correlated second-order Møller-Plesset perturbation (MP2) theory. Numerical applications to polyene cations demonstrate that the present method gives highly accurate results with less computational costs even for spin-delocalized systems.

    Original languageEnglish
    Pages (from-to)411-417
    Number of pages7
    JournalTheoretical Chemistry Accounts
    Volume130
    Issue number2-3
    DOIs
    Publication statusPublished - 2011 Oct

    Fingerprint

    Polyenes
    Cations
    scaling
    perturbation
    Costs
    self consistent fields
    perturbation theory
    costs
    cations

    Keywords

    • Electron correlation
    • Linear-scaling computation
    • MP2 theory
    • Open-shell system
    • Unrestricted orbital

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

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    AU - Kobayashi, Masato

    AU - Nakai, Hiromi

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