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Multiresolution potential energy surfaces for vibrational state calculations

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Abstract

A compact and robust many-mode expansion of potential energy surfaces (PES) is presented for anharmonic vibrations of polyatomic molecules, where the individual many-mode terms are approximated with various different resolutions, i.e., electronic structure methods, basis sets, and functional forms. As functional forms, the following three representations have been explored: numerical values on a grid, cubic spline interpolation, and a Taylor expansion. A useful index is proposed which rapidly identifies important many-mode terms that warrant a high resolution. Applications to water and formaldehyde demonstrate that the present scheme can increase the efficiency of the PES computation by a factor of up to 11 with the errors in anharmonic vibrational frequencies being no worse than ~ 10cm−1.

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Authors and Affiliations

  1. Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, 113-8656, Japan

    Kiyoshi Yagi & Kimihiko Hirao

  2. CREST, Japan Science and Technology Agency, Saitama, 332-0012, Japan

    Kiyoshi Yagi & Kimihiko Hirao

  3. Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL, 32611-8435, USA

    So Hirata

Authors
  1. Kiyoshi Yagi
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  2. So Hirata
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  3. Kimihiko Hirao
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Correspondence to Kimihiko Hirao.

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Yagi, K., Hirata, S. & Hirao, K. Multiresolution potential energy surfaces for vibrational state calculations. Theor Chem Account 118, 681–691 (2007). https://doi.org/10.1007/s00214-007-0363-x

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  • DOI: https://doi.org/10.1007/s00214-007-0363-x

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