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Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals
Abstract
A numerically accurate implementation of the gauge-including atomic orbital method for the calculation of NMR shieldings in density functional theory (DFT) is presented. Results calculated by this method are compared with results of SCF and accurate coupled cluster calculations for eight small molecules. Three sets of DFT results, obtained using different exchange-correlation functionals, are further compared with each other, with the SCF data, and with experiment for a set of 10 somewhat larger organic molecules. The DFT values show a modest improvement compared to SCF theory. Potential computational savings using density functional theory are discussed.
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Citations
Cited by
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Lodewyk, M. W., Siebert, M. R., & Tantillo, D. J. (2012) · Chemical Reviews · doi:10.1021/cr200106v · Cited by 1,287
Bohmann, J. A., Weinhold, F., & Farrar, T. C. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474464 · Cited by 306
Quantitative prediction of gas-phase C13 nuclear magnetic shielding constants
Auer, A. A., Gauss, J., & Stanton, J. F. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1574314 · Cited by 253
Metadata
- Authors
- Rauhut, G., Puyear, S., Wolinski, K., & Pulay, P.
- Venue
- The Journal of Physical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 100
- Issue
- 15
- Pages
- 6310-6316
- ISSN
- 0022-3654 (ISSN-L)
- 1541-5740
- OpenAlex
- W2035204141
- Cited by
- 210
- References
- 0
- FWCI
- 9.84
- Type
- journal article
- Language
- en
- Open access
- closed
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- Rauhut, G., Puyear, S., Wolinski, K., & Pulay, P. (1996). Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals. The Journal of Physical Chemistry. https://doi.org/10.1021/jp9529127
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