Date/Time
Date(s) - 17/12/2020
1:30 pm - 2:30 pm

 New Transition State Optimization andReaction Path Finding Algorithm with ReducedInternal Coordinates 

Date:                        December 17, 2020 

Time:                       1:30p.m. 

Zoom:                        available by contacting macchem@mcmaster.ca 

 Supervisor:          Dr. Paul Ayers 

Abstract:   

We present a new algorithmfor finding transition states and constructing minimum-energy reaction pathwaysin reduced internal coordinates. The transition-state location method is basedon interpolation in redundant internal coordinates, using a projectiontechnique to resolve unphysical choices for the coordinates. The reaction-pathfinding algorithm is based on bisection methods that is, by construction,immune to the “kinking problem” that afflicts other methods, and which also isperfectly parallelizable. Comprehensive tests exhibit promising result inrobustness and effectiveness. We will soon release these methods and algorithmin our up-coming open-source Python package, GOpt.