Acquisition of a Computing Facility for Computational Chemistry

购置计算化学计算设施

• 批准号: 9407573
• 负责人: Hans Schlegel
• 金额: $ 10.7万
• 依托单位: Wayne State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-07-01 至 1995-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9407573&HistoricalAwards=false
• 关键词: Acquisition; Computing; Facility; Computational; Chemistry

This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at the Wayne State University in the purchase of a Convex SPX writer, and a cluster of three HP 735 processors. This equipment will enhance research in a number of areas including the following: (1) perform numerically intensive calculations in the research areas of electronic structure theory and chemical kinetics and dynamics; (2) further develop general computer programs such as VENUS and Gaussian; and (3) educate students in the field of computational chemistry. 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, and provides state-of-the-art graphics and visualization facilities.

化学研究工具和设施计划的奖项将协助韦恩州立大学的化学系购买凸SPX作者，并由三个HP 735处理器组成。 该设备将增强许多领域的研究，包括以下各个方面：（1）在电子结构理论和化学动力学和动力学的研究领域进行数值密集的计算； （2）进一步开发一般计算机程序，例如金星和高斯； （3）在计算化学领域教育学生。 快速，现代计算机工作站的工作站网络是满足化学部门计算需求的一种新方法。 这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，并提供最新的图形和可视化设施。