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PathOpt—A global transition state search approach: Outline of algorithm
Author(s) -
Grebner Christoph,
Pason Lukas P.,
Engels Bernd
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23307
Subject(s) - maxima and minima , hyperplane , algorithm , connection (principal bundle) , dimension (graph theory) , computation , state (computer science) , path (computing) , line (geometry) , cartesian coordinate system , transition state , mathematics , computer science , combinatorics , geometry , chemistry , mathematical analysis , catalysis , biochemistry , programming language
We propose a new algorithm to determine reaction paths and test its capability for Ar 12 and Ar 13 clusters. Its main ingredient is a search for the local minima on a ( n −1) dimensional hyperplane ( n = dimension of the complete system in Cartesian coordinates) lying perpendicular to the straight line connection between initial and final states. These minima are part of possible reaction paths and are, hence, used as starting points for an uphill search to the next transition state. First, path fragments are obtained from subsequent relaxations starting from these transition states. They can be combined with information from the straight line connection procedure to obtain complete paths. Our test computations for Ar 12 and Ar 13 clusters prove that PathOpt delivers several reaction paths in one round. © 2013 Wiley Periodicals, Inc.