Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives

Abstract

Herein, an elastic image pair (EIP) method is proposed to search transition states between two potential-energy minima using only first derivatives. In this method, two images are generated, and the spring forces are added to the images to control the distance between the two images. Transition states are reached when the force and the distance of the image pair are both converged. A set of test molecules is optimized using the EIP method, which shows its efficiency in transition state searching compared to other methods. This new method is more stable and reliable in finding transition states with much less computations.

Cyclopentadienone Diphosphine Ruthenium Complex: A Designed Catalyst for the Hydrogenation of Carbon Dioxide to Methanol

“…47,48 The improved elastic image pair (iEIP) method was used for the location of transition states altogether with Gaussian 09. 49,50 All transition states were confirmed to connect reactants and products by intrinsic reaction coordinate (IRC) calculations. A correction factor of 1.89 kcal/mol was applied for the standard state change from 1 atm to 1 M. 51−53 Unless otherwise noted, the energies reported in the text are Gibbs free energies relative to the catalytic species A1 of each catalytic cycle at the ωB97X-D/BSI level at 298.15 K and 1 M.…”

Mechanistic insights into amide formation from aryl epoxides and amines catalyzed by ruthenium pincer complexes: a DFT study

“…The improved elastic image pair (i-EIP) method was used to assist in searching transition states. 49,50 All transition states were confirmed to connect the corresponding reactants and products by intrinsic reaction coordinate (IRC) analysis. 51 Frequency analyses were performed to verify that all transition states have one and only one imaginary frequency.…”

Improved Elastic Image Pair Method for Finding Transition States

“…Inspired by the ridge method, 18,19 step and slide method, 20 and NEB method, 9−12 we developed a double-ended TS search method named elastic image pair (EIP) method. 21 The EIP method has been proved to be an efficient and robust method in searching approximate TSs. In this method, two images, one on the reactant side and another on the product side, are optimized simultaneously.…”

“…Inspired by the ridge method, , step and slide method, and NEB method, − we developed a double-ended TS search method named elastic image pair (EIP) method . The EIP method has been proved to be an efficient and robust method in searching approximate TSs.…”