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Structural optimization of molecular clusters with density functional theory combined with basin hopping

Do, Hainam; Besley, Nicholas A.


Hainam Do

Nicholas A. Besley


Identifying the energy minima of molecular clusters is a challenging problem. Traditionally, search algorithms such as simulated annealing, genetic algorithms, or basin hopping are usually used in conjunction with empirical force fields. We have implemented a basin hopping search algorithm combined with density functional theory to enable the optimization of molecular clusters without the need for empirical force fields. This approach can be applied to systems where empirical potentials are not available or may not be sufficiently accurate. We illustrate the effectiveness of the method with studies on water, methanol, and water + methanol clusters as well as protonated water and methanol clusters at the B3LYP+D/6-31+G* level of theory. A new lowest energy structure for H+(H2O)7 is predicted at the B3LYP+D/6-31+G* level. In all of the protonated mixed water and methanol clusters, we find that H+ prefers to combine with methanol rather than water in the lowest-energy structures.


Do, H., & Besley, N. A. Structural optimization of molecular clusters with density functional theory combined with basin hopping. Journal of Chemical Physics, 137(13), Article 134106.

Journal Article Type Article
Deposit Date Sep 14, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 0021-9606
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 137
Issue 13
Article Number 134106
Keywords density functional theory, hydrogen bonding, molecular clusters
Public URL
Publisher URL
Additional Information Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. he following article appeared in The journal of chemical physics, v. 137 (134106 and may be found at


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