Bob 2 began the day by reviewing the concepts covered on Day 1. From this point, he went on to discuss the "Holy Grail" of computational chemistry, the molecular orbital. He explained and discussed with the class various approximations that are used to represent the MO, finally introducing the idea of basis sets. A spreadsheet lab was done which gave the students the opportunity to calculate single electron orbitals with different basis sets. Viewing the results provided a reasonable foundation for understanding and comparing basis sets.
After the lab, different types of computational chemistry were compared and discussed briefly, including some previews of project ideas and concerns. Then geometry optimizations were introduced. Faith led the class through a set of simple optimizations and discussed different options and strategies.
An interest in "pretty graphics" led to a discussion of properties, surfaces, and different types of molecular orbitals. Some of these types of calculations were used in a group lab relating pKa and electrostatic potential of carboxylic acids.
The day ended with a "field trip" to view Spartan for UNIX on the high-powered workstation and exercises in building molecules on MacSpartan.