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Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods
Abstract
The previously proposed polarization consistent basis sets, optimized for density functional calculations, are evaluated for calculating nuclear magnetic shielding constants. It is shown that the basis set convergence can be improved by adding a single p-type function with a large exponent and allowing for a slight decontraction of the p functions. The resulting pcS-n basis sets should be suitable for calculating nuclear magnetic shielding constants with density functional methods and are shown to perform significantly better than existing alternatives for a comparable computational cost.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Cited by
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
Jensen, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct5009526 · Cited by 355
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Liu, Q., Yang, X., Li, L., Miao, S., Li, Y., Li, Y., Wang, X., Huang, Y., & Zhang, T. (2017) · Nature Communications · doi:10.1038/s41467-017-01673-3 · Cited by 265
Famiano, M. A., Boyd, R. N., Kajino, T., & Onaka, T. (2018) · Astrobiology · doi:10.1089/ast.2017.1686 · Cited by 28
Famiano, M. A., Boyd, R. N., Kajino, T., Onaka, T., & Mo, Y. (2018) · Scientific Reports · doi:10.1038/s41598-018-27110-z · Cited by 21
Metadata
- Authors
- Jensen, F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-04-05
- Volume
- 4
- Issue
- 5
- Pages
- 719-727
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2031550667
- Cited by
- 359
- References
- 1
- FWCI
- 7.54
- Type
- journal article
- Language
- en
- Open access
- closed
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