Insight into the stability of molecular clusters from the information theory computations

The evaluated Shannon entropy and Fisher information densities at the Linked-Bond Critical Points (LBCPs) of some clusters are used to elucidate the stability of different local minima structures of each cluster. It is found that although the obtained information-contents for different structures of a given cluster are correlated to the corresponding interaction energies, excluding the uncertain minima structure has no effect on the correlation of Shannon entropy density with the interaction energy; whereas this correlation is improved for the Fisher information. Therefore it is claimed that for finding the reliable local minimas (among the obtained structures from the geometry optimization) of a given cluster, the Fisher information density is more successful than the Shannon entropy density index.