Using vibrational modes in the search for global minima of atomic and molecular clusters

A new technique for the construction of clusters in the search for global minima of atomic and molecular clusters is presented. The clusters are perturbed randomly according to a vibrational mode. In an application this technique is utilized in the search for global minima of water clusters described by the TIP4P potential. The well known basin-hopping is used as the search algorithm. New apparent global minima structures of clusters with 25–30 molecules are presented. The effectiveness of the new cluster generation mechanism allows an improved sampling of the potential energy surface at a low temperature parameter.