Croatica Chemica Acta, Vol. 82 No. 1, 2009.
Original scientific paper
The Importance of Step Control in Optimization Methods
Jorge M. del Campo
; Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México
Andreas M. Köster
; Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México
Abstract
The restricted step algorithm is described and applied to structure minimization. Robust solutions for the associated root-finding problem are derived. Structure minimizations employing the rational
function optimization and the restricted step algorithm in the framework of the quasi-Newton method are compared. With approximated start Hessians both methods show a very similar performance. However, if the start Hessian matrix is calculated the restricted step algorithm is more reliable than the rational function
optimization for the studied structure minimizations.
Keywords
restricted step algorithm; structure minimization; ADFT
Hrčak ID:
38641
URI
Publication date:
30.6.2009.
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