过渡态计算的方法.pptVIP

UNIVERSITY OF NOTRE DAME The NEb and the cl-NEB methods Jean-Sabin Mc Ewen Dept of Chemical and Biomolecular Engineering University of Notre Dame Jason Bray Dorrell Mccallan Rachel Getman William F. Schneider  Elastic Band Methods Class of methods deriving from thechain -of-statesmethod that finds mep between two minima using the gradient of the Pes but not the Hessian Does not require good estimate of MEP/s geometries Method Locate minima on pes Most common way to do this: linear interpolation Discretize the path into a finite of points(called images) ach geometry is a lin