This proposal requests funds to permit Dr. Karl F. Freed, Department of Chemistry, University of Chicago, to pursue with Dr. Hosung Sun, Department of Chemistry, Pusan National University, for a period of 24 months, a program of cooperative research on effective Hamiltonian theories of molecular electronic structure. The collaborators will develop the necessary methods for calculating dipole moments, diagonal and off-diagonal spin orbit couplings, other non-adiabatic couplings, relativistic corrections, etc. in molecular systems. The major thrust of the proposed research involves the extension of quasidegenerate many-body perturbation theory (QDMBPT) to treat properties other than energy. The calculation of molecular properties other than energy often provides a more stringent test of the accuracy of electronic structure calculations than does calculation of the energy. The collaborators bring complimentary skills to bear on the research. Dr. Freed will provide much of the formal input including the connections with semiempirical methods, while Dr. Sun will supervise the sophisticated aspects of algorithm and code development with some contributions to formal theory and applications. This project is relevant to the objectives of the U.S.-Korea Cooperative Science Program which seeks to increase the level of cooperation between U.S. and Korean scientists and engineers through the exchange of scientific information, ideas, skills, and techniques and through collaboration on problems of mutual benefit. This project will add an international cooperative dimension to Dr. Freed's research under NSF Grant No. CHE8617480.
