Acquisition of Computing Equipment for Computational Chemistry

这项来自学术研究基础设施计划的奖项将帮助密西西比大学化学系获得一台配备四个R8000处理器和128 MB内存的SGI Power Challenge L。 支持的研究活动包括对各种分子和反应表面的高水平从头算和密度泛函计算，以及弱结合分子的旋转光谱建模和拟合。 快速、现代化的计算机工作站网络是满足化学系计算需求的新途径。 这样一个“计算机网络”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施。

This award from the Academic Research Infrastructure Program will help the Department of Chemistry at University of Mississippi acquire a SGI Power Challenge L with four R8000 processors and 128MB of memory. The research activity to be supported includes high level ab initio and density functional calculations on a variety of molecules and reaction surfaces and rotational spectral modeling and fitting of weakly bound molecules. A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities.