NOVEL METHODS IN COMPUTATIONAL CHEMISTRY .2. ADAPTIVSEARCH - A NOVEL ITERATIVE ALGORITHM FOR THE GENERATION OF N-DIMENSIONAL HYPERSURFACES USING AN ADAPTIVE NUMERICAL STRATEGY

AdaptivSearch is the first adaptive strategy based algorithm for the r ational and economi-cal construction of n-dimensional hypersurfaces. A daptivSearch works iteratively: At each step it parcels out the defini tion range into several triangles, evaluates the worst according to a built-in error criterion, and refines the approximation to the unknown function by choosing the barycenter of this partial area as the node to be calculated next. Based upon the error criterion, AdaptivSearch s electively approaches those parts of the hypersurface in which the cur vature exhibits the strongest changes. Some examples of AdaptivSearch applications for both analytical functions and chemical model surfaces are given in order to demonstrate the behavior of the algorithm. Thes e show its broad applicability and the usefulness, especially for chem ical problems.