Purchase of Mini-Supercomputer

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The computational demands of modern chemical research requies the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into the kinetics of chemical reactions can be developed through theoretical studies with use of mini-supercomputers when theexperimental data is inaccessible. In addition, the most cost-effective computers are the min-supercomputers. This award will allow the Department of Chemistry at the University of Arizona acquire a mini-super class computer system. The research studies to be performed includes the following: 1. Development of quantum chemical methods and codes for more precise treatment of molecules with up to one hundred electrons. 2. Theoretical modeling of physical and spectropscopic properties of molecules, such as chemical shielding in NMR and ionization features in PES. 3. Determination of structures and properties of a wide range of biologically active molecules. 4. Electronic structure principles of metals.