How Can One Locate the Global Energy Minimum for Hydrogen-Bonded Clusters?



An important problem in many areas of chemistry and physics is finding the global energy minimum on a potential energy surface. The difficulty stems from the exponential increase in the number of local minima with the size of the system. An efficient algorithm to find the global minima of water clusters is described and tested. It works well for clusters containing up to about 55 water molecules. A generalization to other hydrogen-bonded clusters is outlined. Applications of this algorithm to water clusters and methanol clusters have already been reported in the literature.


Hydrogen-bonded clusters TIP4P model Bernal-Fowler model Basin hopping Topology optimization (H2O)26 cluster Water cluster 



The Natural Sciences and Engineering Research Council of Canada (NSERC) supported this work. SK is grateful to the University of New Brunswick for the award of a Frank J. and Norah Toole Graduate Scholarship.


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© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of New BrunswickFrederictonCanada
  2. 2.Department of ChemistryQueen’s UniversityKingstonCanada

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