With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Cioslowski will develop new methods for the qualitative understanding and description of the results of modern electronic structure calculations. He will construct, test and implement a set of standard tools for interpretation of the molecular wave functions which will lead to a deeper understanding of chemical bonding. The research will implement a new method of orbital localization based on the orbital density analysis of Bader extended to correlated wave functions. These orbitals will be used to discuss the bonding in molecular complexes and to develop compact representations of excited state wave functions. Professor Cioslowski will also develop a new index for addressing the question of molecular similarity and in addition will develop a method for using pseudo-Wannier orbitals in the calculation of the excited electronic states of polymers.
