POWRE: Extension of Ab Initio Basis Set Methodology to Chemical Systems of Intermediate and Large Size

该研究涉及的计算方法的相关性一致的基组的类型cc-pVnZ（n=D，T，Q，5，6）从小分子，在那里它已经非常成功地预测结构和离解能，到10至15个原子的大分子的扩展。 该方法将利用相关性一致基组的独特特性，减少基组，同时保持计算精度，并专注于那些错误是系统性的分子在一个集合中的属性，使准确的相对量可以计算。威尔逊在俄克拉荷马州诺曼的俄克拉荷马州大学化学和生物化学系。 拟议的研究将开发计算方法，将扩展为两个或三个原子的分子开发的量子力学计算的准确性，以十到十五个分子。 使用现代高速计算机，她将展示如何预测中等大小的分子的结构和能量，这对模拟大气或燃烧过程（例如内燃机）中的化学反应很有兴趣。

The research involves an extension of the computational methodology of correlation consistent basis sets of the type cc-pVnZ (n=D, T, Q, 5, 6) from small molecules, where it has been very successful in predicting structures and dissociation energies, to larger molecules of 10 to 15 atoms. The approach will make use of the unique characteristics of the correlation consistent basis sets, reduce the basis sets while retaining computational accuracy, and focus on those properties where the errors are systematic for the molecules in a set, so that accurate relative quantities can be computed.With this POWRE award the Chemistry Division supports the work of Angela K. Wilson in the Department of Chemistry and Biochemistry at the University of Oklahoma in Norman, Oklahoma. The proposed research will develop computational methods which will extend the accuracy of quantum mechanical calculations developed for molecules of two or three atoms to molecules with ten to fifteen. Using modern high-speed computers, she will show how to predict the structures and energies of molecules of moderate size, which are of interest in modeling the chemical reactions involved in the atmosphere or in combustion processes (e.g. in internal combustion engines).