U.S.-German Cooperative Research in Development and Application of a Semi-Empirical Multifigurational Scheme for Molecular Electronic Structure Calculations

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The proposed collaboration with Notker R`sch of the Technical University of Munich will develop the necessary theory and computational tools needed to examine the electronic structure, spectroscopy, and reactivity of large metal-containing catalytic systems. Systems of particular interest are those that involve electron, proton, and oxygen transfer, such as those prevalent in many biological processes. Because experimental study of such systems is difficult, this work seeks to provide a useful tool for both theorists and experimentalists to understand the systems better. Most current models parametrize the independent electron interactions, which makes those models inapplicable to the study of reactivity. This work will parametrize at the many-electron level.