Development and Application of Molecular Orbital Theory

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Professor John Pople is supported by a grant from The Theoretical and Computational Chemistry Program to continue his research in the application of molecular orbital theory to a wide range of chemically important problems. The molecular orbital theory, as implemented through Pople's series of Gaussian computer programs, has had a very significant impact on all ares of research in the field of Chemistry, and has contributed to the fact that Pople is one of the most widely cited scientists in the world today. Pople plans to continue his algorithm development and research in the following three areas: 1) the development of additional new approximations to deal with the electron correlation problem which are aimed at providing more accurate descriptions of energies, potential surfaces and other physical properties of molecules; 2) the improvement of computational efficiency of the well-established Hartree-Fock and Moller-Plesset theories with particular attention being paid to opportunities raised by recent developments in computer hardware; and 3) the application of molecular orbital theory to problems of current chemical interest where traditional experimental approaches are difficult to apply.