Acquisition of a Parallel and Vector Processing Minisuper- computer for Research in Chemistry

最近理论化学的成功与改进的程序和更快的计算机产生了对更快的机器的需求。有经验的用户希望解决与实验化学家越来越相关的越来越大的问题。同样，实验化学家看到这些结果，也被迫成为新用户。获得最先进的计算设备对现代化学系开展前沿研究是必不可少的。范德比尔特大学化学系将利用化学共享仪器计划的这笔奖金来帮助获得一台先进的并行和矢量处理研究计算机。此次收购将加强的化学研究领域包括：1)原子和分子核心电离的研究2)分子能量学和新型分子结构的理论研究3)理论与实验有机化学的结合5)原位清理方法的数学建模。

The recent successes of theoretical chemistry with improved programs and faster computers have generated a need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computational equipment is essential to the modern chemistry department carrying out of frontier reseach. The Department of Chemistry of Vanderbilt University will use this award from the Chemistry Shared Instrumentation Program to help acquire an advanced parallel- and vector-processing research computer. The areas of chemical research that will be enhanced by the acquisition include the following: 1) The study of core ionization in atoms and molecules 2) Theoretical studies of molecular energetics and novel molecular structures 3) A collaboration between theoretical and experimental organic chemistry 4) Structure-reactivity relationships of ligands to nonmetals in hypervalent species 5) Mathematical modeling of in situ clean-up methods.