In this project in the Theoretical and Computational Program of the Chemistry Division, Professor Almlof will push back the frontiers of electronic structure calculations in two areas. His endeavors will allow workers in the field to perform increasingly accurate calculations on molecules of current chemical and biological interest by improving current methodologies. Direct methods for electron correlation will be extended to general correlation schemes, and basis sets will be developed for use in very accurate correlated calculations. These new methods will then be applied to the study of carbon clusters, including diamond impurities, graphite-type clusters, and intercalation compounds, as well as smaller metal clusters. Very accurate calculations on small molecules, such as N2 and C3, will also be performed.
