This project will introduce upper level students to the power and limitations of computational chemistry. The project will integrate computational chemistry and computer modeling into six existing courses rather than adding a new course. The exercises make comparisons between predictions of simple chemical models, sophisticated theoretical calculations and experimental data. Recently developed, inexpensive, three- dimensional color graphic workstations with user-friendly commercial software make this work possible for a small department. Funding will purchase two IRIS Indigo three- dimensional color workstations, an upgrade of an existing workstation, two PCs attached as graphic terminals to the Indigos, networking, printing, and group video resources combined with two major computational chemistry software packages. One package is for molecular mechanics and large molecule modeling, the other is for performing quantum chemistry calculations and sophisticated color rendering of the resulting electron distributions and molecular shapes.
