Kim Baldridge
San Diego Supercomputer Cente
San Diego, CA

Monday, October 28, 1996
3:00 pm (CT)
3269 Beckman Institute

Abstract

Advances in electronic structure theory allow the direct computation of gradients and higher derivatives of potential energy surfaces with only a small increase in computational effort over the calculation of the energy itself. This development has led to increased interest in minimum energy paths and in dynamics approximations based on potentials expanded about reaction paths. This talk will discuss four aspects of the use of electronic structure theories I have worked on for the ultimate study of reaction processes: reaction paths, variational transition state theory, parallel techniques, and, the most recent of which is the implementation of the ªCOnductor-like Screening MOdel", COSMO, for the incorpoation of solvent effects. The COSMO theory, belonging to the class of dielectric continuum models, is based on the theory of screening in conductors. The result is a non-iterative approach for the inclusion of solvent effects on the solute electron charge distribution for arbitrarily shaped cavities. Its Green function solution leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Incorporation of the model into GAMESS thus allows calculation of solvation energies and optimized molecular structures of solute within a realistically-shaped cavity.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.