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Showing 1 to 2 of 2 for “"explicitly correlated wavefunctions"”.
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Exploration and Optimization of the One- and Many-particle Basis Sets in Modern Explicitly Correlated Electronic Structure
… either basis set extrapolation or the use of explicitly correlated wavefunctions that address the deficiencies of standard determinantal expansions at short interelectron distances in order to yield accurate electron correlation energies in molecules. Practical and robust explicitly correlated …
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Electron-proton nonadiabaticity: characterization and development of non-Born-Oppenheimer electronic structure methods
… Subsequent efforts focused on the development of explicitly correlated NEO approaches which, although accurate, were too computationally intractable to be practical for the study of PCET systems. In this dissertation, we describe two approaches to develop tractable NEO methods. Firstly, we …