Acquisition of a Computing Facility for Computational Chemistry

点击翻译按钮获取中文摘要

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.