Elongation method at restricted open-shell Hartree-Fock level of theory

Jacek Korchowiec, Feng Long Gu, Yuriko Aoki

    研究成果: Contribution to journalArticle査読

    39 被引用数 (Scopus)

    抄録

    Elongation and cutoff elongation methods are described at the restricted open-shell Hartree-Fock (ROHF) level of theory. Test calculations are performed for polyethylene radicals CH3-(CH2)N-1 (N = 8, 10, 12, ⋯ 40), using minimal (STO-3G) and valence double-ζ (6-31G) basis sets. It is demonstrated that the process of diminishing the variational space in the elongation method does not introduce a large error, and that the error can be controlled by the size of the starting radical. Implementation of the cutoff technique to the elongation method leads to distinct time savings in the self-consistent field (SCF) process and does not worsen the results. In contrast to full variational space ROHF treatment, the step SCF CPU time in the cutoff elongation calculations appears to saturate to an asymptotic value that permits investigation of large molecular systems.

    本文言語英語
    ページ(範囲)875-882
    ページ数8
    ジャーナルInternational Journal of Quantum Chemistry
    105
    6
    DOI
    出版ステータス出版済み - 12 20 2005

    All Science Journal Classification (ASJC) codes

    • 原子分子物理学および光学
    • 凝縮系物理学
    • 物理化学および理論化学

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