Karl Kirschner, co-director of the Center for Molecular Design, published a paper in the July issue of the Journal of Chemical Education. The paper is entitled "Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation" and is coauthored by Phillip Bowen (University of North Carolina at Greensboro) and Jennifer Sorensen (Seattle University). The paper discusses the difficulties of determining accurate energies for the interaction between molecules using quantum mechanics. Four methods are presented that can be used to correct for the errors that arise due to the approximations made in modeling molecular orbitals. A series of exercises are given that illustrates the concepts presented in the paper, intended to be performed in advanced undergraduate or graduate student labs.
