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Transition state-finding strategies for use with the growing string method

โœ Scribed by Goodrow, Anthony; Bell, Alexis T.; Head-Gordon, Martin

Book ID
125417991
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
544 KB
Volume
130
Category
Article
ISSN
0021-9606

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## Abstract We report a new, highโ€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