9452440 Zoellner The project will introduce a course which details computational chemistry at the senior undergraduate level, providing chemistry majors with "hands-on" experience with the computational tools and techniques already indispensable to the academic and industrial researcher. To meet this need, the department will initiate a senior-level undergraduate course in computational chemistry (CHM 410), which is designed to teach both basic principles and methods, and, in some depth, how to use computational techniques to solve chemical problems. Techniques to be addressed in the course include molecular mechanics, semi-empirical, and ab initio methods, as well as how to analyze a chemical problem so as to choose the computational method best suited to an efficient solution given the constraints of local computational power and clock time. To successfully initiate such a course, two computer workstations (Silicon Graphics IRIS Indigo workstations or equivalent) and an up-grade in memory to an existing Indigo workstation will be purchased. In addition, a site license for the X-windows modification of the program Spartan (which includes molecular mechanics, semi-empirical, and ab initio modules) so as to allow the efficient use of the workstations through the existing College-funded computer laboratory, will also be obtained.
