U.S.- Australia Cooperative Research: Development of a Multi-Reference Analog to G2

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9815829Gordon The prediction of thermodynamic properties, such as atomization energies and ionization potentials, has long been a goal of quantum chemists. A number of methods have been developed, but each has drawbacks. One of the serious drawbacks is that the existing methods (G2 method and its variants) do not work for a large section of chemistry, including transition states for most chemical reactions. The primary goal of this cooperative research project is to develop an analog to the existing methods that is designed to provide a level of accuracy that is comparable to the existing methods. Funds are provided for Professor Gordon and one graduate student to visit the laboratory of Professor Leo Radom, Australian National University, during early in the project in order to optimize the development process and for a second visit during the testing process.