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

与慕尼黑工业大学的诺克·拉奇的拟议合作将开发必要的理论和计算工具，以研究大型含金属催化体系的电子结构、光谱和反应性。特别令人感兴趣的系统是那些涉及电子、质子和氧转移的系统，例如那些在许多生物过程中普遍存在的系统。由于这类系统的实验研究很困难，这项工作试图为理论家和实验者提供一个有用的工具来更好地理解这些系统。目前的大多数模型都将独立的电子相互作用参数化，这使得这些模型不适用于反应性的研究。这项工作将在多电子水平上实现参数化。

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.