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Title: A gradient-based trust radius update suitable for saddle point and transition state optimization
Authors: Ayers, Paul W
Rabi, Sandra
Keywords: Theoretical chemistry;Saddle point optimization;Transition state optimization;Trust radius method
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: A new trust radius method, appropriate for saddle point optimization is proposed. The idea is to ensure that the gradients from the quadratic model, and the exact computed gradients, are similar in direction and magnitude. For transition state optimization, the new trust radius method is found to work somewhat better than more traditional methods, based on the value of the objective function.
Page(s): 1036-1042
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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