A growing string method for determining transition states: Comparison to the nudged elastic band and string methods

Finding the transition state without ini

Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine

✍ Wolfgang Quapp 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 580 KB

## Abstract We report a new, high‐dimensional application of a method for finding a transition state (TS) between a reactant and a product on the potential energy surface: the search of a growing string along a reaction path defined by any Newton trajectory in combination with the Berny method (Qua