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.
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.