Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

C.格鲁吉亚理工学院的大卫谢里尔得到了理论和计算化学项目的支持，以开发和实施新的方法来更有效地处理电子相关性。 他正在构建一种混合方法，使用耦合簇（CC）理论计算最重要的双激发，使用二阶Moller-Plesset微扰理论（MP2）计算不太重要的方法。 最重要的三重激发选择使用的活动空间和宏配置的概念相结合。 计划中的应用包括研究晶体苯的晶格能、具有π-π相互作用的物种的势能面、对嵌入剂与核酸碱基对的结合能的取代基效应、氢转移反应的势垒高度以及Mn基催化剂的近简并性。 这项工作产生了广泛的影响，因为PI和他的团队开发的PSI 3包是免费和开源的。 研究π-π相互作用的拟议应用程序在药物-靶标相互作用等领域很重要。 一项实验性的合作正在改善更广泛的群体在高级电子结构方法方面的教育。 这项研究的结果被纳入网络笔记和PI教授的夏季研讨会。

C. David Sherrill of the Georgia Institute of Technology is supported by the Theoretical and Computational Chemistry Program to develop and implement new methods to treat electron correlation more efficiently. He is constructing a hybrid method that computes the most important double excitations with coupled-cluster (CC) theory, and less important methods using second-order Moller-Plesset perturbation theory (MP2). The most important triple excitations are selected using a combination of active-space and macroconfiguration concepts. Planned applications include studies of the lattice energy of crystal benzene, potential energy surfaces for species with pi-pi interactions, substituent effects on the binding energies of intercalators to nucleic acid base pairs, barrier heights for hydrogen transfer reactions, and near degeneracies in Mn-based catalysts. This work is having a broad impact in that the PSI3 package developed by the PI and his group is freely available and open source. The proposed applications to study pi-pi interactions are important in such areas as drug-target interactions. An experimental collaboration is improving the education of a broader group in high-level electronic structure methods. The results of this research are incorporated into web notes and summer workshops taught by the PI.