Here we are posting the results of global optimizations for a variety of systems in a downloadable form. New results will be added once the corresponding papers have been accepted for publication. Various other results from ab initio studies and the ORIENT program may also be tabulated. Papers in which the results have appeared are indicated on the relevant pages; a suitable general citation for the CCD is The Cambridge Cluster Database, D. J. Wales, J. P. K. Doye, A. Dullweber, M. P. Hodges, F. Y. Naumkin F. Calvo, J. Hernández-Rojas and T. F. Middleton, URL http://www-wales.ch.cam.ac.uk/CCD.html. If you can improve on any of these lowest minima or wish to deposit results then please get in contact with us.

PLEASE NOTE THAT LINKS FROM ANY COMMERCIAL ORGANISATIONS TO THIS SITE ARE ENTIRELY UNAUTHORISED AND UNWELCOME. THE MAINTAINERS OF THIS SITE HAVE NO CONNECTIONS WITH ANY SUCH COMPANIES OR THEIR PRODUCTS.

• Lennard-Jones Potentials and Rare Gas Clusters

Lennard-Jones Clusters

Database containing 1510 minima and 29007 transition states for LJ₁₃

Quantum Lennard-Jones Clusters

Ar_n for the Aziz Potential

Ar_n^* for a Diatomics-in-Molecules Potential

Ne⁺_n Clusters for a Diatomics-in-Molecules Potential

Ar_nCl₂ for a Diatomics-in-Molecules Potential

Ar_nNO for a Diatomics-in-Molecules Potential

Results from L. Trombach, R.S. Hoy, D.J. Wales and P. Schwerdtfeger, From Sticky-Hard-Sphere to Lennard-Jones-Type Clusters, Phys. Rev. E, 2018: minima for n=2m

Results from L. Trombach, R.S. Hoy, D.J. Wales and P. Schwerdtfeger, From Sticky-Hard-Sphere to Lennard-Jones-Type Clusters, Phys. Rev. E, 2018: minima for m=6

• Metal Clusters

Sutton-Chen Clusters (Ag, Rh, Ni, Cu, Pt and Au)

Glue clusters: Pb and Al

Gupta Clusters (Zn, Cd, Pb and Na)

CCSD(T)-CBS results from Breno R. L. Galvao and Luis P. Viegas published in JPCA DOI: 10.1021/acs.jpca.9b09309.

Pb Gupta clusters contributed by Lai Xiangjing, Huang Wenqi and Xu Ruchu 22/4/11

Gupta Clusters (Co)

Gupta Clusters for Ag141 to Ag310 from Lai Xiangjing, Huang Wenqi and Xu Ruchu (Chem. Phys. Lett., 507, 199-202, 2011)

Murrell-Mottram Clusters (Na)

Noble Metal Clusters from PRB, 70, 16, 165403

Finnis-Sinclair Mo clusters

Finnis-Sinclair Fe clusters

Global minima for mixed alkaline earth clusters based on Gupta potentials. Contribution from Johannes Dieterich, J. At. Mol. Opt. Phys., in press.

Iron Clusters for a GAP potential contributed by Richard Jana

Al and Sc-doped Al clusters from Guevara-Vela, J. M.; la Vega, A. S.; Gallegos, M.; Martin Pendas, A.; Rocha-Rinza, T. Wave Function Analyses of Scandium-Doped Aluminium Clusters, AlnSc (n=1-24), and Their CO2 Fixation Abilities. Physical Chemistry Chemical Physics, 2023, 25, 18854-18865. https://doi.org/10.1039/d3cp01730c

• Molecular Clusters

Ab Initio results for C₆₀ Isomers and Rearrangements

C₆₀ Clusters

Fortran program to convert xyz files in CCD format for TIP potentials into centre of mass/Euler angles coordinates: XtoE.f

Python scripts to interconvert pdb/xyz files for TIPnP (n=3,4), and FORTRAN programs to interconvert xyz/angle-axis coordinates for water: conversions.tar

TIP4P Water Clusters

TIP5P Water Clusters

Some Ab Initio Results for Water Clusters

Protonated Water Clusters

Fullerene/Ion Clusters

Water/Cation Clusters

Water/Fullerene Clusters

TIP3P Water/graphite

TIP4P Water/graphite

TIP5P Water/graphite

• Model Potentials

Morse Clusters

Dzugutov Clusters

Z1 and Z2 Clusters

Sticky Hard Sphere Packings from Robert Hoy. See Phys. Rev. E, 85, 051403, 2012.

• Ionic Clusters

(NaCl)_nCl^- for Coulomb/Born-Meyer and Welch Potentials

The Thomson Problem (charges on a unit sphere) results from Phys. Rev. B, 74, 212101 (2006)

The Thomson Problem (charges on a unit sphere) results from Phys. Rev. B, 79, 224115 (2009)

The Thomson Problem on constant mean curvature surfaces, Phys. Rev. Lett., 110, 165502 (2013)

Results from Paolo Amore for the Thomson Problem in a Disk, Physical Review E, in press 2023

• Binary Clusters

Binary Lennard-Jones Clusters from Jon Doye

Some improved binary Lennard-Jones clusters from Michael Sicher, Stephan Mohr, and Stefan Goedecker. Published in J. Chem. Phys., 132, 044106, 2011;DOI: 10.1063/1.3530590.

Some improved binary Lennard-Jones clusters from Istvan Kolossvary (Phys. Rev. E, 82, 056711, 2010): Istvan_Kolossvary_new_BLJ_minima.tgz

Some improved binary Lennard-Jones clusters from Huang Wenqi and Ye Tao published in the Journal of Chemical Information and Modeling ( DOI:10.1021/ci1004256). Some further minima from the same group can be found here.

Results for protein AB models submitted by Istvan Kolossvary. Preprint link

Results for LiNa using Gupta potentials from Andres Aguado, published in J. Chem. Phys. 133, 094302 (2010) Li/Na

Results for NaK using Gupta potentials from Andres Aguado, published in J. Chem. Phys. 133, 094302 (2010) Na/K

Results for binary clusters of Ag/Au, Cu/Ag and Cu/Au from Lai Xiangjing, Huang Wenqi and Xu Ruchu, published in J. Chem. Phys. 135, 164109 (2011) Ag/Au55 Cu/Ag55 Cu/Au55 Cu/Au38

Results for binary clusters of Na/Si from Linwei Sai, Lingli Tang, Jijun Zhao, Jun Wang, and Vijay Kumar, published in J. Chem. Phys. 135, 184305 (2011) Na/Si

Various results for Silicon and Germanium Clusters

Structures of Abeta oligomers from B. Strodel, J.W.L. Lee, C.S. Whittleston and D.J. Wales, Transmembrane Structures for Alzheimer's Abeta_1-42 Oligomers , J. Am. Chem. Soc., 132, 13300-13312 (2010) compressed tar file

Pathways between G-quadruplex structures for four-fold telomere repeat from T. Cragnolini, D. Chakraborty, J. Sponer, P. Derreumaux, S. Pasquali and D.J. Wales, Multifunctional Energy Landscape for a DNA G-Quadruplex: An Evolved Molecular Switch , J. Chem. Phys. (2017) compressed tar file

Results from T.F. Middleton, J. Hernandez-Rojas, P.N. Mortenson and D.J. Wales, Crystals of Binary Lennard-Jones Solid, Phys. Rev. B}, 64, 184201, 2001, updated from F. Calvo, T.V. Bogdan, V.K. de Souza and D.J. Wales, Equilibrium Density of States and Thermodynamic Properties of a Model Glass-Former, J. Chem. Phys., 127, 044508, 2007.

For crystalline configurations of confined BLJ see F. Calvo and D.J. Wales, Stepwise Melting of a Model Glass Former Under Confinement, J. Chem. Phys., 131, 134504, 2009.

New bulk 80/20 BLJ structures from Maximilian Amsler and Stefan Goedecker, J. Chem. Phys., 133, 224104, 2010. BLJ60 BLJ256 BLJ320

A collection of python utilities for identifying cage-breaking rearrangements between successive configurations of systems that model supercooled liquids. Uses the methodology presented in V.K. de Souza and D.J. Wales, J. Chem. Phys., 129, 164507 (2008) and S.P. Niblett, V. K. de Souza, J. D. Stevenson, and D. J. Wales, J. Chem. Phys. 145 (2), 024505 (2016)

Download the library archive (tar file)

Anagrams of "Cambridge Cluster Database"

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