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

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...

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Main Authors:	Do, Hainam, Besley, Nicholas A.
Format:	Article
Language:	English
Published:	American Institute of Physics 2012
Online Access:	http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/1/JCP-basin.pdf

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recordtype	eprints
spelling	nottingham-299682017-10-12T19:34:36Z http://eprints.nottingham.ac.uk/29968/ Structural optimization of molecular clusters with density functional theory combined with basin hopping Do, Hainam Besley, Nicholas A. 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. American Institute of Physics 2012-10-07 Article PeerReviewed application/pdf en http://eprints.nottingham.ac.uk/29968/1/JCP-basin.pdf Do, Hainam and Besley, Nicholas A. (2012) Structural optimization of molecular clusters with density functional theory combined with basin hopping. Journal of Chemical Physics, 137 (13). 134106/1-134106/9. ISSN 0021-9606 http://scitation.aip.org/content/aip/journal/jcp/137/13/10.1063/1.4755994 doi:10.1063/1.4755994 doi:10.1063/1.4755994
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English
description	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.
format	Article
author	Do, Hainam Besley, Nicholas A.
spellingShingle	Do, Hainam Besley, Nicholas A. Structural optimization of molecular clusters with density functional theory combined with basin hopping
author_facet	Do, Hainam Besley, Nicholas A.
author_sort	Do, Hainam
title	Structural optimization of molecular clusters with density functional theory combined with basin hopping
title_short	Structural optimization of molecular clusters with density functional theory combined with basin hopping
title_full	Structural optimization of molecular clusters with density functional theory combined with basin hopping
title_fullStr	Structural optimization of molecular clusters with density functional theory combined with basin hopping
title_full_unstemmed	Structural optimization of molecular clusters with density functional theory combined with basin hopping
title_sort	structural optimization of molecular clusters with density functional theory combined with basin hopping
publisher	American Institute of Physics
publishDate	2012
url	http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/1/JCP-basin.pdf
first_indexed	2018-09-06T11:59:10Z
last_indexed	2018-09-06T11:59:10Z
_version_	1610859309389840384

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

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