Molecular Electronic Structure Theory: Applications and Methods

亨利“弗里茨”谢弗和韦斯利D。格鲁吉亚大学的艾伦得到了理论和计算化学计划的一个奖项的支持，以开展对一个新的多参考耦合簇理论的发展和应用它到一些化学系统的研究。该方法将用于探索各种典型的化学问题。分子物种的第一性原理描述始于对适当电子能量表面的理论检查。这种描述原子和分子相互作用的基本方式的势能面，甚至对化学反应如何发生的定性理解都至关重要。本研究有两个不同但相关的目的。第一个是发展、测试和校准薛定谔方程近似解的新方法，薛定谔方程是分子量子力学的基本陈述。其次，这些技术和以前在这里和其他地方开发的技术正在被用来探索各种重要的原型化学问题，包括纳米颗粒的产生和蛋白质构建块的确定性结构表征。除了这些应用之外，这项工作还通过培训一些研究生和传播项目研究员的软件包PSI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.