Accurate Quantum Chemical Calculations with Explicitly Correlated Basis Functions

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With this grant in the Theoretical and Computational Program in the Chemistry Division, Professor Szalewicz will develop new methods which allow the accurate prediction of molecular properties and apply these methods to small molecules of chemical interest. The PI will employ a basis set of Gaussian type geminals which will explicitly contain the interelectronic distance. This basis set will be used within the framework of high-level many body perturbational and coupled cluster methods. The method will be applied to diatomic and multi-center molecules containing up to about twenty electrons. Specific problems in spectroscopy and structural chemistry will be investigated.