Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Abstract#R##N#In this work,  present a transition-state optimization protocol based on the Mode-Tracking algorithm [Reiher and Neugebauer, J. Chem. Phys., 2003, 118, 1634]. By calculating only the eigenvector of interest instead of diagonalizing the full Hessian matrix and performing an eigenvector following search based on the selectively calculated vector,  can efficiently optimize transition-state structures. The initial guess structures and eigenvectors are either chosen from a linear interpolation beten the reactant and product structures, from a nudged-elastic band search, from a constrained-optimization scan, or from the minimum-energy structures. Alternatively, initial guess vectors based on chemical intuition may be defined.  then iteratively refine the selected vectors by the Davidson subspace iteration technique. This procedure accelerates finding transition states for large molecules of a few hundred atoms. It is also beneficial in cases where the starting structure is very different from the transition-state structure or where the desired vector to follow is not the one with lost eigenvalue. Explorative studies of reaction pathways are feasible by following manually constructed molecular distortions. © 2015 Wiley Periodicals, Inc.
['Maike Bergeler', 'Carmen Herrmann', 'Markus Reiher']
I am writing a research paper on a idea Mode-Tracking Based Stationary-Point Optimization
[{"from": "human", "value": "I am writing a research paper on a idea Mode-Tracking Based Stationary-Point Optimization"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Abstract#R##N#In this work,  present a transition-state optimization protocol based on the Mode-Tracking algorithm [Reiher and Neugebauer, J. Chem. Phys., 2003, 118, 1634]. By calculating only the eigenvector of interest instead of diagonalizing the full Hessian matrix and performing an eigenvector following search based on the selectively calculated vector,  can efficiently optimize transition-state structures. The initial guess structures and eigenvectors are either chosen from a linear interpolation beten the reactant and product structures, from a nudged-elastic band search, from a constrained-optimization scan, or from the minimum-energy structures. Alternatively, initial guess vectors based on chemical intuition may be defined.  then iteratively refine the selected vectors by the Davidson subspace iteration technique. This procedure accelerates finding transition states for large molecules of a few hundred atoms. It is also beneficial in cases where the starting structure is very different from the transition-state structure or where the desired vector to follow is not the one with lost eigenvalue. Explorative studies of reaction pathways are feasible by following manually constructed molecular distortions. \u00a9 2015 Wiley Periodicals, Inc."}]