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Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions

  • Author(s): Witte, Jonathon Kendall
  • Advisor(s): Head-Gordon, Martin P
  • Neaton, Jeffrey B
  • et al.
Abstract

This thesis is primarily concerned with the development and assessment of electronic structure approaches for intermolecular interactions. Various aspects of existing approaches -- most notably the choices of method, grid, and basis set -- are examined with respect to performance in novel ways, and new semi-empirical corrections intended to rectify deficiencies in standard methods are introduced.

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