Three dimensional elongation method for large molecular calculations

Kai Liu, Liang Peng, Feng Long Gu, Yuriko Aoki

    研究成果: ジャーナルへの寄稿学術誌査読

    9 被引用数 (Scopus)

    抄録

    Three dimensional elongation (3D-ELG) method is introduced to perform the calculations on real large systems based on regionally localized molecular orbitals. The settings are firstly justified by a quasi-one dimensional system calculations at HF/STO-3G basis set. Then two model systems are employed and calculated to validate the accuracy of 3D-ELG method at HF/6-31G basis set. The average deviation of the total energy between elongation and conventional calculations is 4.7 × 10-7 au/atom for these two model systems. This small deviation indicates the feasibility of 3D-ELG scheme for the large molecular calculations. Finally, the further development of 3D-ELG method is pointed out.

    本文言語英語
    ページ(範囲)66-70
    ページ数5
    ジャーナルChemical Physics Letters
    560
    DOI
    出版ステータス出版済み - 2月 27 2013

    !!!All Science Journal Classification (ASJC) codes

    • 物理学および天文学(全般)
    • 物理化学および理論化学

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