OPTIMIZATION SEMINAR
Geometry Optimizations in Quantum Chemistry
Mark S. Gordon
Professor of Chemistry
Iowa State University
Tuesday, Sep. 9, 1997, 12:00 noon
CU-Denver Bldg., Room 626
Abstract
The central issues in the application of quantum mechanics to
solving problems in chemistry are determination of molecular
structures and related properites (e.g., vibrational frequencies,
electric and magnetic moments, NMR and ESR properties), elucidation of
the nature of chemical bonding, and the determination of reaction
mechanisms in the gas and condensed phases. All of these problems
require careful determination of molecular geometries, not only at
local minima, but also at saddle points connecting relevant minima and
at large numbers of points along reaction paths and reaction
trajectories. These problems require increasingly sophisticated
optimization algorithms as the size of the systems increases, and is
especially exacerbated in liquid and solid systems. After an
introduction to electronic structure theory and our quantum chemistry
program GAMESS, several problems of increasing complexity will be
discussed.