Theoretical Chemical Models

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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 range of chemically important problems. Molecular orbital theory, as applied by Professor Pople has become an integral part of chemistry used not only by theoreticians, but also by a wide range of experimental chemists. His methods have proved to be an invaluable complimentary tool to much of experimental chemistry. Pople plans to continue his algorithm development and research in the following three areas: 1) Research will continue on the foundations of density functional theory. These include further investigations into density functional theory, where the two-electron density will be investigated. The aim of this work is to find improved exchange-correlation functionals. 2)The second area is concerned with extensions of theoretical thermochemistry. The aim here is to improve on the current model used to predict energies of small systems. Several areas which form the basis of the model will be examined and improved. 3) The third involves the use of Object Oriented Classes in scientific programming. This is a continuation of work begun in the previous grant period whose aim is to provide a more general implementation of post-Hartree-Fock correlation theories.