In Haverford College's course Chem 111:Structure and Bonding, we have included a workshop exercise that guides students through their first experience using electronic structure calculations.  We use the WebMO interface along with Gaussian03, but the exercise could be adapted for other electronic structure programs. The general structure of the exercise is as follows:

Students in the courses I teach (primarily general chemistry) have struggled with understanding the three representations of matter: macroscopic, particle, and symbolic. This is particularly evident when these representations extend into reactions. Additionally, students struggle with understanding basic concepts of aqueous solutions and, by extension, reactions in aqueous solution. This activity is designed to help the students recognize different types of representations and then generate these for simple systems.

This is written for a freshman seminar course, "Nuclear Chemistry and Medicine," open to all majors.  It meets once per week for one hour, and is meant to facilitate the transition into college for first-year students by providing an informal educational experience. It should be adaptable to a lecture-format course, and I will try to do this for my Junior-year Inorganic Chemistry.