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Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
Abstract
We have calculated the interaction energy of two HF molecules at the single-configuration Hartree–Fock level using 34 different basis sets in an effort to assess the reliability and usefulness of the counterpoise correction to account for basis set incompleteness. We find large counterpoise corrections for all configurations studied, and we show that using a large enough basis set so that the counterpoise correction is small does not guarantee accurate results. Furthermore even for smaller basis sets the inclusion of counterpoise corrections does not systematically improve the accuracy of the calculations.
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Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Self-citationApplication of systematic sequences of wave functions to the water dimer
Feller, D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462652 · Cited by 1,122
Van Lenthe, J. H., Duijneveldt‐Van Devan Rijdt, J. G. C. M., & Van Duijneveldt, F. B. (1987) · Advances in Chemical Physics · doi:10.1002/9780470142943.ch9 · Cited by 314
Tanak, H., & Yavuz, M. (2010) · Journal of Molecular Modeling · doi:10.1007/s00894-009-0539-5 · Cited by 66
Metadata
- Authors
- Schwenke, D. W., & Truhlar, D. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1985-03-01
- Volume
- 82
- Issue
- 5
- Pages
- 2418-2426
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2016279190
- Cited by
- 625
- References
- 1
- FWCI
- 16.45
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schwenke, D. W., & Truhlar, D. G. (1985). Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules. The Journal of Chemical Physics. https://doi.org/10.1063/1.448335
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