Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals

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• 作者：Hiroya Nakata (1) (2)
  Dmitri G. Fedorov (3)
  Satoshi Yokojima (2) (4)
  Kazuo Kitaura (5)
  Shinichiro Nakamura (2)
  
• 关键词：Solvation ; Analytic gradient ; SCZV ; HF calculation ; Macromolecules ; Polymer ; Molecular orbital calculations
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2014
• 出版时间：May 2014
• 年：2014
• 卷：133
• 期：5
• 全文大小：1,526 KB
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• 作者单位：Hiroya Nakata (1) (2)
  Dmitri G. Fedorov (3)
  Satoshi Yokojima (2) (4)
  Kazuo Kitaura (5)
  Shinichiro Nakamura (2)
  
  1. Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa, 226-8501, Japan
  2. Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama, 351-0198, Japan
  3. NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan
  4. Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachiouji-shi, Tokyo, 192-0392, Japan
  5. Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe, 657-8501, Japan
  
• ISSN：1432-2234

文摘

The analytic energy gradient for the point charge approximation of the embedding potential is derived in the framework of unrestricted Hartree–Fock based on the fragment molecular orbital method (FMO). For this goal, we derive the necessary coupled-perturbed unrestricted Hartree–Fock equations, describing the response terms arising from the use of embedding atomic charges in dimer calculations. By a comparison to numerical gradients and with the aid of molecular dynamics, we show that the gradients have a high accuracy. A speed-up of the factor 7.3 is obtained for the largest system, when approximated potentials are used relative to the exact two-electron embedding. We apply the FMO method to polymer radicals and show that it has satisfactory accuracy in reproducing the geometries and energies of polymer radical reactions.