A hierarchical transition state search algorithm

doi:10.1063/1.2950083

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A hierarchical transition state search algorithm

2008-07-10

PRE

Jorge M. del Campo *

Andreas M. Köster

DOI：10.1063/1.2950083

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Abstract

En 中文

A hierarchical transition state search algorithm is developed and its implementation in the density functional theory program deMon2k is described. This search algorithm combines the double ended saddle interpolation method with local uphill trust region optimization. A new formalism for the incorporation of the distance constrain in the saddle interpolation method is derived. The similarities between the constrained optimizations in the local trust region method and the saddle interpolation are highlighted. The saddle interpolation and local uphill trust region optimizations are validated on a test set of 28 representative reactions. The hierarchical transition state search algorithm is applied to an intramolecular Diels-Alder reaction with several internal rotors, which makes automatic transition state search rather challenging. The obtained reaction mechanism is discussed in the context of the experimentally observed product distribution. (c) 2008 American Institute of Physics.

Keywords:

NUDGED-ELASTIC-BAND

POTENTIAL-ENERGY SURFACES

FINDING SADDLE-POINTS

DETERMINING REACTION PATHS

GROWING STRING METHOD

QUASI-NEWTON METHODS

GEOMETRY OPTIMIZATION

SYNCHRONOUS-TRANSIT

CHEMICAL-REACTIONS

EQUILIBRIUM GEOMETRIES

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