A strategy for obtaining a more accurate transition state estimate using the growing string method

• Published in: Chemical physics letters 2010-01, Vol.484 (4), p.392-398
• Main Authors: Goodrow, Anthony, Bell, Alexis T., Head-Gordon, Martin
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2009.11.050

Total CPU time for determining the final transition state, comprised of the time for determining the initial Hessian and the time for performing the transition state optimization. A summary of the results from three different reactions are shown, which highlight the effectiveness of estimating the transition state through interpolation during the reparameterization step of the modified-growing string method. The present study describes a new method for obtaining a more accurate transition state estimate through interpolation of the reaction pathway. The method can be implemented using the reaction pathway or during the reparameterization step of the modified-growing string method. The transition state estimate is obtained by mapping the location of the maximum in energy along the reaction pathway to a set of coordinates in phase space. This method has been tested on three reactions of increasing complexity, representing a 35.0–77.8% reduction in CPU time for the transition state optimization calculation compared to using the geometry highest in energy.