High-level Ab initio electronic structure calculations of water clusters (H2O)16 and (H2O)17: A new global minimum for (H2O)16

Journal of Physical Chemistry Letters

Volumn 1, Issue 20, 2010, Pages 3122-3127

  Yoo, Soohaeng ^a   Aprà, Edoardo ^b   Zeng, Xiao Cheng ^c   Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; CCSD; CCSD CALCULATIONS; COORDINATED WATER; GLOBAL MINIMA; GLOBAL MINIMUM STRUCTURE; LOWEST ENERGY STRUCTURE; MINIMUM-ENERGY STRUCTURES; MP2 LEVELS; RELATIVE STABILITIES; SPHERICAL CLUSTERS; WATER CLUSTER; ZERO-POINT ENERGY CORRECTION;

ELECTRONIC STRUCTURE;

EID: 77958466534     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz101245s     Document Type: Article

References (57)

1. n, n = 8, 12, 16, and 20 J. Phys. Chem. 1993, 97, 5208
2. Lee, C.; Chen, H.; Fitzgerald, G. Chemical Bonding in Water Clusters J. Chem. Phys. 1995, 122, 1266
3. Day, P. N.; Pachter, R.; Gordon, M. S.; Merrill, G. N. A Study of Water Clusters Using the Effective Fragment Potential and Monte Carlo Simulated Annealing J. Chem. Phys. 2000, 113, 5037
4. Koga, K.; Parra, R. D.; Tanaka, H.; Zeng, X. C. Ice Nanotube: What Does the Unit Cell Look Like? J. Chem. Phys. 2000, 113, 5037.
5. Lee, H. M.; Shu, S. B.; Kim, K. S. Structures, Energies, and Vibrational Spectra of Water Undecamer and Dodecamer: An Ab Initio Study J. Chem. Phys. 2001, 114, 10749
6. n, n = 11,12 Chem. Phys. Lett. 2001, 333, 485
7. n, n = 20-22, 48, 123, and 293 J. Phys. Chem. 2003, 107, 9762
8. 20. I. Estimates of MP2/CBS Binding Energies and Comparison with Empirical Potentials J. Chem. Phys. 2004, 121, 2655
9. 20. II. Spectroscopic Signatures of the Dodecahedron, Fused Cubes, Face-Sharing Pentagonal Prisms, and Edge-Sharing Pentagonal Prisms Hydrogen Bonding Networks J. Chem. Phys. 2005, 122, 134304
10. Lagutchenkov, A.; Fanourgakis, G. S.; Niedner-Schatteburg, G.; Xantheas, S. S. The Spectroscopic Signature of the "All-Surface" to "Internally Solvated" Structural Transition in Water Clusters in the n = 17-21 Size Regime J. Chem. Phys. 2005, 122, 194310
11. 13 J. Phys. Chem. A 2006, 110, 11781
12. Hartke, B. Size-Dependent Transition from All-Surface to Interior-Molecule Structures in Pure Neutral Water Clusters Phys. Chem. Chem. Phys. 2003, 5, 275
13. Burnham, C. J.; Xantheas, S. S. Development of Transferable Interaction Models for Water. I. Prominent Features of the Water Dimer Potential Energy Surface J. Chem. Phys. 2002, 116, 1479
14. Fanourgakis, G. S.; Xantheas, S. S. The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited J. Phys. Chem. A 2006, 110, 4100
15. Fanourgakis, G. S.; Xantheas, S. S. Development of Transferable Interaction Potentials for Water. V. Extension of the Flexible, Polarizable, Thole-Type Model Potential (TTM3-F, v. 3.0) to Describe the Vibrational Spectra of Water Clusters and Liquid Water J. Chem. Phys. 2008, 128, 074506
16. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79, 926
17. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269
18. Dang, L. X.; Chang, T. M. Molecular Dynamics Study of Water Clusters, Liquid, and Liquid-Vapor Interface of Water with Many-Body Potentials J. Chem. Phys. 1997, 106, 8149
19. Mahoeny, M. W.; Jorgensen, W. L. A Five-Site Model for Liquid Water and the Reproduction of the Density Anomaly by Rigid, Nonpolarizable Potential Functions J. Chem. Phys. 2000, 112, 8910
20. Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. An Effective Fragment Method for Modeling Solvent Effects in Quantum Mechanical Calculations J. Chem. Phys. 1996, 105, 1968
21. Jensen, J. H.; Gordon, M. S. An Approximate Formula for the Intermolecular Pauli Repulsion between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method J. Chem. Phys. 1998, 108, 4772
22. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. The Effective Fragment Potential Method: A QM-based MM aproach to Modeling Environmental Effects in Chemistry J. Phys. Chem. A 2001, 105, 293
23. Adamovic, I.; Freitag, M. A.; Gordon, M. S. Density Functional Theory Based Effective Fragment Potential Method J. Chem. Phys. 2003, 118, 6725
24. Netzloff, H. M.; Gordon, M. S. The Effective Fragment Potential: Small Clusters and Radial Distribution Functions J. Chem. Phys. 2004, 121, 2711
25. Szalewicz, K.; Patchkovski, K.; Jeziorski, B. Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules Struct. Bonding (Berlin, Ger.) 2005, 116, 43
26. Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.; van der Avoird, A. Predictions of the Properties of Water from First Principles Science 2007, 315, 1249
27. Szalewicz, K.; Leforestier, C.; van der Avoird, A. Towards the Complete Understanding of Water by a First-Principles Computational Approach Chem. Phys. Lett. 2009, 482, 1
28. Xantheas, S. S.; Burnham, C. J.; Harrison, R. J. Development of Transferable Interaction Models for Water. II. Accurate Energetics of the First Few Water Clusters from First Principles J. Chem. Phys. 2002, 116, 1493
29. Xantheas, S. S.; Aprà, E. The Binding Energies of the D2d and S4 Water Octamer Isomers: High-Level Electronic Structure and Empirical Potential Results J. Chem. Phys. 2004, 120, 823
30. Bates, D. M.; Tschumper, G. S. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures J. Phys. Chem. A 2009, 113, 3555
31. Ren, P.; Ponder, J. W. AMOEBA Potential J. Phys. Chem. B 2003, 107, 5933
32. n, n = 1,6. I. Optimal Geometries and Vibrational Spectra J. Chem. Phys. 1993, 99, 8774
33. Xantheas, S. S. On the Importance of the Fragment Relaxation Energy Terms in the Estimation of the Basis Set Superposition Error (BSSE) Correction to the Intermolecular Interaction Energy J. Chem. Phys. 1996, 104, 8821
34. Xantheas, S. S. Cooperativity and Hydrogen Bonding Network in Water Clusters Chem. Phys. 2000, 258, 225
35. Kirov, M. V.; Fanourgakis, G. S.; Xantheas, S. S. Identifying the Most Stable Networks in Polyhedral Water Clusters Chem. Phys. Lett. 2008, 461, 108
36. 24 Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice J. Am. Chem. Soc. 2009, 131, 7564
37. Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618
38. Apra, E.; Rendell, A. P.; Harrison, R. J.; Tipparaju, V.; deJong, W. A.; Xantheas, S. S. In Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis; ACM: Portland, OR, 2009.
39. Beebe, N. H. F.; Linderberg, J. Simplifications in the Generation and Transformation of Two-Electron Integrals in Molecular Calculations Int. J. Quantum Chem. 1977, 12, 683
40. Koch, H.; de Merás, A. S. Size-Intensive Decomposition of Orbital Energy Denominators J. Chem. Phys. 2000, 113, 508
41. Koch, H.; de Merás, A. S.; Pedersen, T. B. Reduced Scaling in Electronic Structure Calculations using Cholesky Decompositions J. Chem. Phys. 2003, 118, 9481
42. Cacheiro, J. L.; Pedersen, T. B.; Fernández, B.; de Merás, A. S.; Koch, H. The CCSD(T) Model with Cholesky Decomposition of Orbital Energy Denominators. Int. J. Quantum Chem. [Online early access]. DOI: 10.1002/qua.22582.
43. Schuötz, M. Low-Order Scaling Local Electron Correlation Methods. III. Linear Scaling Local Perturbative Triples Correction (T) J. Chem. Phys. 2000, 113, 9986
44. Schuötz, M.; Werner, H.-J. Low-Order Scaling Local Electron Correlation Methods. IV. Linear-Scaling Local Coupled-Cluster (LCCSD) J. Chem. Phys. 2001, 114, 661
45. Schuötz, M. Low-Order Scaling Local Electron Correlation Methods. V. Connected Triples beyond (T): Linear Scaling Local CCSDT-1b J. Chem. Phys. 2002, 116, 8772
46. Li, W.; Piecuch, P.; Gour, J. R.; Li, S. Local Correlation Calculations using Standard and Renormalized Coupled-Cluster Approaches J. Chem. Phys. 2009, 131, 114109
47. Kowalski, K. Implementation of the Locally Renormalized CCSD(T) Approaches for Arbitrary Reference Function J. Chem. Phys. 2005, 123, 014102
48. Hampel, C.; Werner, H.-J. Local Treatment of Electron Correlation in Coupled Cluster Theory J. Chem. Phys. 1996, 104, 6286
49. Goedecker, S. Minima Hopping: An Efficient Search Method for the Global Minimum of the Potential Energy Surface of Complex Molecular Systems J. Chem. Phys. 2004, 120, 9911
50. Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007
51. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796
52. Cizek, J. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods J. Chem. Phys. 1966, 45, 4256
53. Bartlett, R. J.; Musial, M. Coupled-Cluster Theory in Quantum Chemistry Rev. Mod. Phys. 2007, 79, 291
54. Kendall, R. A.; Aprà, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J. High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application Comput. Phys. Commun. 2000, 128, 260
55. Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowaldski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Hammond, J.; NWChem, A Computational Chemistry Package for Parallel Computers, version 5.1; Pacific Northwest National Laboratory: Richland, WA, 2007.
56. Tipparaju, V.; Apra, E.; Yu, W.; Vetter, J. In CF 10: Proceedings of the 7th ACM International Conference on Computing Frontiers; ACM: Portland, OR, 2010.
57. Kathmann, S. M.; Schenter, G. K.; Garrett, B. C. Understanding the Sensitivity of Nucleation Kinetics: A Case Study on Water J. Chem. Phys. 2002, 116, 5046-5057