Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program

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Author(s)

    • NAKAJIMA Yuya
    • Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan
    • SEINO Junji
    • Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, Japan
    • SCHMIDT Michael W.
    • Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa 50011, United States
    • NAKAI Hiromi
    • Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan|Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, Japan|CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520, Japan

Abstract

<p>This Letter provides an implementation of an efficient and accurate relativistic method based on the infinite-order two-component scheme with the local unitary transformation (LUT-IOTC) to the GAMESS program. The sample input and major capabilities in GAMESS are shown as well as the accuracies and efficiencies in energy and analytical energy gradient calculations. The scheme realizes calculations of molecules containing heavy elements with four-component relativistic accuracy and the non-relativistic computational cost.</p>

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 15(3), 68-70, 2016

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130005420858
  • Text Lang
    ENG
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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