Molecular Electronic Structure Theory: Applications and Methods

佐治亚大学的Henry“Fritz”Schaefer和Wesley D.Allen得到了理论和计算化学计划颁发的奖项的支持，他们将开展研究，开发一种新的多参考耦合团簇理论，并将其应用于一些化学体系。这种方法将被用来探索各种典型的化学问题。分子物种的第一原理描述始于对适当的电子能面的理论研究(S)。这种势能面描述了原子和分子相互作用的基本方式，甚至对于定性地理解化学反应是如何发生的也是至关重要的。本研究有两个目的，既不同，又相互关联。第一个涉及分子量子力学的基本表述薛定谔方程近似解的新方法的开发、测试和校准。其次，这些技术以及以前在这里和其他地方开发的技术正被用于探索各种重要的典型化学问题，包括纳米颗粒的生成和蛋白质构建块的最终结构表征。除了这些应用外，这项工作还通过培训一些研究生和传播PIS的PSI软件包产生了更广泛的影响。

Henry "Fritz" Schaefer and Wesley D. Allen of the University of Georgia are supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of a new multi-reference coupled cluster theory and application of it to a number of chemical systems. The method will be used to explore a variety of prototypical chemical problems.The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces, which describe the fundamental manner in which atoms and molecules interact, are critical to even a qualitative understanding of how chemical reactions occur. The present research has two aims, distinct but related. The first involves the development, testing, and calibration of new methods for the approximate solution of Schrödinger's Equation, the essential statement of molecular quantum mechanics. Secondly, these techniques and those previously developed here and elsewhere are being used to explore a variety of important prototypical chemical problems including nanoparticle generation and definitive structural characterization of protein building blocks. In addition to these applications, the work is having a broader impact through the training of a number of graduate students and the dissemination of the PIs' software package PSI.