Molecular Electronic Structure Theory: New Methods and Applications

亨利·F。乔治亚大学的“Fritz”Schaefer获得了化学学部化学理论、模型和计算方法项目的奖励，以开展一种新的密度累积泛函理论和明确相关的基于原子轨道的方法的发展研究。这些方法将用于探索各种典型的化学问题。分子种类的第一原理描述从对适当的电子能面进行理论检查开始。这种势能面描述了原子和分子相互作用的基本方式，甚至对化学反应如何发生的定性理解都是至关重要的。目前的研究有两个目的，不同但又相关。第一个涉及到分子量子力学的基本陈述Schrödinger方程近似解的新方法的开发、测试和校准。其次，这些技术以及之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原型化学问题，包括酶活性位点的仿生研究。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pi免费分发的软件包PSI产生了更广泛的影响。

Henry F. "Fritz" Schaefer of the University of Georgia is supported by an award from the Chemical Theory, Models and Computational Methods program in the chemistry division to carry out research on the development of a new density cumulant functional theory and explicitly correlated atomic orbital based methods. These methods 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 biomimetic studies of enzyme active sites. 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' freely distributed software package PSI.