This project supports research conducted by Dr. Rozeanne Steckler, a research scientist, at the San Diego Supercomputer Center (SDSC) Advances in electronic structure software and in computer hardware have made the calculations of energetics of experimentally interesting chemical systems a reality. Dr. Steckler will work on the development of a software program called CADRATE, which will be an integration of CADPAC3 and POLYRATE4. THis effort will also include the development of a better user interface to POLYRATE. THe results of this project will further enable chemists of all disciples to use the power of the supercomputer to model chemical reactions being studied in the laboratory.
