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The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work
Abstract
We consider the extrapolation of the one-electron basis to the basis set limit in the context of coupled cluster calculations. We produce extrapolation coefficients that produce much more accurate results than previous extrapolation forms. These are determined by fitting to accurate benchmark results. For coupled cluster singles doubles energies, we take our benchmark results from the work of Klopper that explicitly includes the interelectronic distance. For the perturbative triples energies, our benchmark results are obtained from large even-tempered basis set calculations.
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Citations
Cited by
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct2002946 · Cited by 1,019
R12 methods in explicitly correlated molecular electronic structure theory
Klopper, W., Manby, F. R., Ten-No, S., & Valeev, E. F. (2006) · International Reviews in Physical Chemistry · doi:10.1080/01442350600799921 · Cited by 425
Neese, F., & Valeev, E. F. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100396y · Cited by 409
Papajak, E., & Truhlar, D. G. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct1005533 · Cited by 272
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Metadata
- Authors
- Schwenke, D. W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-12-14
- Volume
- 122
- Issue
- 1
- Pages
- 14107-14107
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2068947977
- Cited by
- 244
- References
- 0
- FWCI
- 4.71
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schwenke, D. W. (2005). The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work. The Journal of Chemical Physics. https://doi.org/10.1063/1.1824880
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