SBIR Phase II: Software for Fast and Accurate Calculations on Transition-Metal Systems

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9801462 Ringnalda This Small Business Innovation Research (SBIR) Phase II project will develop user-friendly and highly effective software for chemists, biochemists, and materials scientists that will allow routine application of quantum chemical methods to complex metal-containing systems, including organometallic molecules, transition metal clusters, and compounds containing rare earth metals. This novel software will incorporate chemical rules and intuition about metal-containing systems into the initial guess wavefunction. As the Phase I results for this project demonstrate, the improved guess will lead to far more reliable convergence. These new features will make it easy, practical, and chemically intuitive for expert and non-expert users of electronic structure software to run complicated calculations on metal-containing systems, including computation of excited states. Each new feature will be intelligently automated, and any information generated will be shown to the user in "chemist-friendly" formats such as orbital energy diagrams. The program will also be responsive to changes requested by the researcher. The combination of automation, user control, and quantum chemical accuracy promised by the software will be a major advance over existing programs. A quantum chemical program with the advanced capabilities for transition metal systems described in this proposal would allow rapid progress on many problems of industrial interest, particularly studies of' homogeneous and heterogeneous catalysis.