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

Do, Hainam; Besley, Nicholas A.

doi:10.1063/1.4755994

Cited by 48 publications

(48 citation statements)

References 78 publications

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“…Molecular clusters comprising water and methanol clusters have been studied at the B3LYP−D/6-31+G* level of theory [257]. The structures corresponding to the global minimum for the (H 2 O) 7 and (H 2 O) 3 (CH 3 OH) 4 clusters are illustrated in Figure 7, which shows the structures to be similar with the methyl groups of methanol occupying the sites of free hydrogens in the (H 2 O) 7 cluster.…”

Section: Basin Hopping For Low-lying Minima Of Clustersmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

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2,748

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A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

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Section: Basin Hopping For Low-lying Minima Of Clustersmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

Self Cite

2,748

2,077

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“…Complex systems H 2 O-MeOH, [178] Au-Lig, [179,180] Coinage metals-Surf [181][182][183][184][185][186] Other methods Homoatomic Li, [187]c , [87]d…”

Section: Methods System Type Clustersmentioning

confidence: 99%

“…[209,210] Due to the development of a new generation of functionals, [209,210] accounting for dispersion interactions in a semiempirical way, the first BH-DFT investigations of neutral and protonated H 2 O, CH 3 OH, and H 2 O-CH 3 OH clusters have been published. [178] Do and Beseley, for example, studied the structures of CH 3 OH clusters using BH-DFT. The putative GM identified for (CH 3 OH) 6 and (CH 3 OH) 7 at the 6-311G*/B3LYP [211] and 6-311G*/ B3LYP1D [212] level of theory are shown in Figure 9.…”

Section: Basin Hoppingmentioning

confidence: 99%

Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

202

191

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Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and nanoparticle structures using first-principles electronic structure methods coupled to sophisticated search algorithms. This has in part been driven by the desire to avoid the use of empirical potentials (EPs), especially in cases where no reliable potentials exist to guide the search toward reasonable regions of configuration space. This has been facilitated by improvements in the reliability of the search algorithms, increased efficiency of the electronic structure methods, and the development of faster, multiprocessor high-performance computing architectures. In this review, we give a brief overview of GO algorithms, though concentrating mainly on genetic algorithm and basin hopping techniques, first in combination with EPs. The major part of the review then deals with details of the implementation and application of these search methods to allow exploration for global minimum cluster structures directly using electronic structure methods and, in particular, density functional theory. Example applications are presented, ranging from isolated monometallic and bimetallic clusters to molecular clusters and ligated and surface supported metal clusters. Finally, some possible future developments are highlighted.

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“…31 The precise details of the BH implementation used here are described elsewhere, 33 but briefly we perform a BH with jumping 34 search. For each cluster, ten separate runs, consisting of 1000 MC steps starting from different randomly generated configurations of molecules, are performed.…”

Section: Computational Detailsmentioning

confidence: 99%

Proton transfer or hemibonding? The structure and stability of radical cation clusters

Besley

2013

Phys. Chem. Chem. Phys.

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

Cited by 48 publications

References 78 publications

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Global optimization of clusters using electronic structure methods

Proton transfer or hemibonding? The structure and stability of radical cation clusters

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