A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction
Lim, Kieran F., Beliakov, Gleb and Batten, Lynn 2003, A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction, in ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedings, Springer, Berlin, Germany, pp. 1040-1049, doi: 10.1007/3-540-44864-0.
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A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction
ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedings
Many problems in chemistry depend on the ability to identify the global minimum or maximum of a function. Examples include applications in chemometrics, optimization of reaction or operating conditions, and non-linear least-squares analysis. This paper presents the results of the application of a new method of deterministic global optimization, called the cutting angle method (CAM), as applied to the prediction of molecular geometries. CAM is shown to be competitive with other global optimization techniques for several benchmark molecular conformation problem. CAM is a general method that can also be applied to other computational problems involving global minima, global maxima or finding the roots of nonlinear equations.
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