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| - A Conjugate Gradient Algorithm with a Trust Region for Molecular Geometry Optimization
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| - Abstract. An algorithm is presented for the optimization of molecular geometries and general nonquadratic functions using the nonlinear conjugate gradient method with a restricted step and restart procedure. The algorithm only requires the evaluation of the energy function and its gradient, therefor less memory storage is needed than for other conjugate gradient algorithms. Some numerical results are also presented and the efficiency and behaviour of the algorithm is compared with the standard conjugate gradient method. We also present comparisons of both conjugate gradient and variable metric methods with and without the trust region technique. One of the main conclusions of the present work is that a trust region always improves the converge of any optimization method. A sketch of the algorithm is also given.
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