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Geometry optimization for large systems by the elongation method

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Abstract

Geometry optimization using the elongation method is developed at the Hartree–Fock level of theory. The formalism of elongation energy gradient and its accuracy have been validated by model systems calculations. The linear poly-hydrogen fluoride, polyethylene, planar polyacetylene and extended polyalanine are optimized using different basis sets and compared with conventional results. The results show that the elongation Hartree–Fock geometry optimization (ELG-HF-OPT) can reproduce conventional calculation results with high accuracy for various basis sets. For the poly-hydrogen fluoride calculation at 6-31G(d,p) basis set, moreover, ELG-HF-OPT gives a structure with lower ground state energy than conventional results with the same optimization convergence threshold. This means the potential possibility of ELG-HF-OPT can locate a more stable structure than conventional calculations with the same optimization convergence criteria. Therefore, the ELG-HF-OPT would provide one more choice for performing optimization on complicated large systems.

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Acknowledgments

K. L. was supported by the JST-RA system by the group CREST, Japan Science and Technology Agency (JST) and the Kuma Toshimi international scholarship of Interdisciplinary Graduate School of Engineering Sciences at Kyushu University. K. L. thanks D. R. Price for assistance in revising in the manuscript. The calculations were performed on the Linux PC cluster in our laboratory and the high performance computing systems of the Research Institute for Information Technology at Kyushu University. T. I. was financially supported by China Postdoctoral Science Foundation.

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Authors and Affiliations

  1. Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan

    Kai Liu

  2. MOE Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou, 510631, China

    Talgat Inerbaev & Feng Long Gu

  3. Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Ingardena 3, Kraków, 30-060, Poland

    Jacek Korchowiec

  4. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan

    Yuriko Aoki

  5. Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama, 332-0012, Japan

    Feng Long Gu & Yuriko Aoki

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  1. Kai Liu
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  2. Talgat Inerbaev
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  3. Jacek Korchowiec
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  4. Feng Long Gu
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  5. Yuriko Aoki
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Correspondence to Feng Long Gu or Yuriko Aoki.

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Liu, K., Inerbaev, T., Korchowiec, J. et al. Geometry optimization for large systems by the elongation method. Theor Chem Acc 131, 1277 (2012). https://doi.org/10.1007/s00214-012-1277-9

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