With this grant in the Theoretical and Computational Chemistry program of the Chemistry Division, Professor Friesner will continue his development of highly efficient numerical techniques, called pseudospectral methods, for the prediction of microscopic properties of molecules. Improvements of the Hartree-Fock and Generalized Valence Bond methods will be carried out, as will extensions to analytic first and second derivatives of these wave functions with respect to the geometric positions. Two pseudospectral algorithms for treating short range electron correlation, second order Moller-Plesset perturbation theory and variational Monte Carlo methods, will be explored. Subsequent work will include the exploration of a wide range of alternative correlation methods.
