The widespread availability of user-friendly computational chemistry programs has made molecular modeling and computational calculations routine chemical techniques. To expose students to this powerful technology, the project is integrating computational chemistry into a discovery-based curriculum. In the first year, students use computational chemistry to begin to get a molecular view of the world as they learn how energy relates to molecular structure and motion. In organic chemistry, students use molecular modeling in lecture class to understand which interactions influence chemical reactions and in laboratory as a routine method of analysis. In physical chemistry, students use ab initio methods to investigate molecular orbitals, potential energy surfaces, and transition states. In the 1997-98 school year, a new upper-division integrated laboratory sequence will commence that will allow students to use computational chemistry to correlate the electronic structure with the behavior of compounds that they will synthesize and/or study. The project includes eight Macintosh computers networked to an IBM RISC/6000 workstation and an LCD panel and overhead projector for use by the instructor. The project uses graphically oriented molecular modeling software, as well as additional software, and two printers for presenting students' results.
