Kirk A. Peterson of Washington State University is supported by the Theoretical and Computational Chemistry Program and the Office of International Science and Engineering for research and education in collaboration with Hans-Joachim Werner of Stuttgart University. The PIs propose to develop and implement innovative methods to determine accurate thermochemical properties for molecules containing heavy p-block elements. This will be accomplished by using newly developed explicitly correlated methods. These will include scalar and spin-orbit relativistic effects, local correlation methods, and analytical gradients. New, systematically convergent basis sets for the methods with relativistic core potentials will also be developed. This work is having a broader impact in that the methods developed will be made available to the community via the MOLPRO package. Students and postdoctoral associates will be trained in programming and advanced electronic structure methods, and will have the opportunity for international experience in research. The synergistic nature on the international research collaboration requires close interaction of the partners in the development of highly correlated methods in concert with innovative basis sets.
