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Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n,n= 2−4
Abstract
The structures and stabilities of small water clusters are studied by local electron correlation methods. It is demonstrated that the local treatment eliminates basis set superposition errors (BSSEs) to a large extent and thus allows BSSE-free geometry optimizations. Results for various basis sets are presented which show that the interaction energies and structural parameters obtained by local second-order Møller−Plesset perturbation theory (LMP2) without counterpoise correction are in close agreement with counterpoise-corrected conventional MP2 results. Furthermore, a partitioning of the LMP2 energies of (H 2 O) n, n = 2−4, into different excitation classes is reported, which underlines the importance of ionic contributions as well as intramolecular correlation for hydrogen-bonded clusters. The results of this analysis are compared with previous data obtained by symmetry-adapted perturbation theory (SAPT).
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Citations
Cited by
Noncovalent interactions: A challenge for experiment and theory
Müller-Dethlefs, K., & Hobza, P. (2000) · Chemical Reviews · doi:10.1021/cr9900331 · Cited by 1,781
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
Schütz, M., Hetzer, G., & Werner, H.-J. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479957 · Cited by 733
Self-citationExploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Liakos, D. G., Sparta, M., Kesharwani, M. K., Martin, J. M. L., & Neese, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501129s · Cited by 697
Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation
Maheshwary, S., Patel, N., Sathyamurthy, N., Kulkarni, A. D., & Gadre, S. R. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp013141b · Cited by 522
Metadata
- Authors
- Schütz, M., Rauhut, G., & Werner, H.-J.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-06-26
- Volume
- 102
- Issue
- 29
- Pages
- 5997-6003
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2949493985
- Cited by
- 244
- References
- 0
- FWCI
- 7.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schütz, M., Rauhut, G., & Werner, H.-J. (1998). Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n,n= 2−4. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp981168y
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