Center for Advanced Theory and Molecular Simulation
Previous Seminars
SPRING 2005
AbstractCalculation of Molecular Binding Energies: From Chemical Bonds to van der Waals InteractionsThom H. Dunning, Jr., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801; and National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Champaign, Illinois 61820. During the past decade, there has been remarkable progress in the quantitative calculation of molecular binding energies, from those arising from the strong interactions associated with chemical bonds to the extremely weak interactions associated with van der Waals interactions. For small molecules, it is now possible to calculate binding energies with an accuracy that rivals that of all but the most sophisticated experimental measurements. This remarkable achievement is a result of advances in theoretical and computational methodologies as well as advances in computing technologies. We will review the methodologies used to describe the electronic structure of molecules, carefully distinguishing the intrinsic errors in the methods used to solve the electronic Schr�dinger equation from the basis set convergence errors, with the goal of understanding the interplay of the errors in theoretical calculations required to make accurate predictions of molecular binding energies. FALL 2004October 28, 2004 |
March 30, 2004
