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Full-Text Articles in Computational Chemistry
Development Of Nonorthogonal Wavefunction Theories And Application To Multistate Reaction Processes., Emily Kempfer
Development Of Nonorthogonal Wavefunction Theories And Application To Multistate Reaction Processes., Emily Kempfer
Electronic Theses and Dissertations
Many prominent areas of technological development rely on exploiting the photochemical response of molecules. An application of particular interest is the control of molecular switches through a combination of different external stimuli. However, despite significant advances in theoretical approaches and numerous cases of successful application of theory, simulating photochemical reactions remains a computational challenge. Theoretical methods for describing excited states can be broadly divided into single-reference response methods and multireference methods. Single reference methods provide reliable semiquantitative results for single excitations. However, these methods cannot describe double-excited states, systems with strongly correlated ground states, or regions of degeneracy on the …