Speaker: Peter Taylor
Title: ALTRUISM: Looking down from the mountaintops
Abstract: We have recently introduced ALTRUISM --- ALpine TRUst-region Image Surface Method --- as a way to optimize transition-state geometries by first seeking stationary points on the molecular potential energy surface that have more than one imaginary frequency. Our approach is targetted at small to medium-sized molecules, of up to perhaps 50 atoms. I will review the method and then illustrate its use in several examples, including both model calculations and real chemical applications.