Three dimensional elongation method for large molecular calculations

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

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    6 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)66-70
    Number of pages5
    JournalChemical Physics Letters
    Volume560
    DOIs
    Publication statusPublished - Feb 27 2013

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    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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