Purchase of a Mini-Supercomputer

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The recent successes of theoretical chemistry with improved programs and faster computers have generated a need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computational equipment is essential to the modern chemistry department carrying out frontier research as well as training the next generation of chemists. The Department of Chemistry of the California State University (CSU), Sacramento will use this Research at Undergraduate Institutions (RUI) award, jointly-supported by the Chemical Instrumentation Program, the Instrumentation for Materials Research Program and the Division of Advanced Scientific Computing, to help acquire an advanced research computer that will be available to chemistry faculty throughout the nineteen CSU campuses. The acquisition of the computer will help to train and involve udergraduates in modern computer methodology and will enhance research in the following areas of chemistry: 1) Quantum chemistry of solids 2) Brownian dynamics simulations of semi-rigid macromolecules 3) Molecular orbital studies of tubercostatic thioamides 4) Ab initio calculations on fluorine and silicon containing molecules 5) Gaussian and MNDO molecular orbital calculations on cage polyboranes 6) Molecular orbital calculations of the reaction path for the thermolysis of dioxetanes.