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On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
Abstract
The inclusion of the fragment relaxation energy terms in the estimation of the basis set superposition error (BSSE) correction to the interaction energy is necessary in order to ensure formal convergence to the uncorrected result at the complete basis set (CBS) limit. The problems associated with their omission are demonstrated for F−(H2O), Cl−(H2O), and (H2O)2 especially when very large basis sets are used. The family of correlation consistent basis sets allows for a heuristic extrapolation of both uncorrected and BSSE-corrected electronic energy differences of the three complexes to the MP2 CBS limits of −27.1, −15.1, and −4.9 kcal/mol respectively.
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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
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
Bryantsev, V. S., Diallo, M. S., van Duin, A. C. T., & Goddard, W. A. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800549f · Cited by 403
Xantheas, S. S., Burnham, C. J., & Harrison, R. J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1423941 · Cited by 393
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Metadata
- Authors
- Xantheas, S. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-06-01
- Volume
- 104
- Issue
- 21
- Pages
- 8821-8824
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2090360531
- Cited by
- 675
- References
- 0
- Type
- journal article
- Language
- en
- Open access
- closed
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- Xantheas, S. S. (1996). On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy. The Journal of Chemical Physics. https://doi.org/10.1063/1.471605
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