The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.
Perturbative treatment of triple excitations in coupled-cluster calculations of nuclear magnetic shielding constants
Abstract
A theory for the calculation of nuclear magnetic shielding constants at the coupled-cluster singles and doubles level augmented by a perturbative correction for connected triple excitations (CCSD(T)) has been developed and implemented. The approach, which is based on the gauge-including atomic orbital (GIAO) ansatz, is illustrated by several numerical examples. These include a comparison of CCSD(T) and other highly correlated methods with full configuration interaction for the BH molecule, and a systematic comparison with experiment for HF, H2O,NH3, CH4, N2, CO, HCN, and F2. The results demonstrate the importance of triple excitations in establishing quantitative accuracy. Finally, the ability of GIAO-CCSD(T) to make accurate predictions for difficult cases is explored in calculations for formaldehyde (CH2O), diazomethane(CH2NN), and ozone (O3).
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Cites
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Self-citationWidmark, P.-O., Malmqvist, P.-�., & Roos, B. O. (1990) · Theoretica Chimica Acta · doi:10.1007/bf01120130 · Cited by 1,972
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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
Quantum Mechanical Continuum Solvation Models
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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
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Metadata
- Authors
- Gauss, J., & Stanton, J. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-02-15
- Volume
- 104
- Issue
- 7
- Pages
- 2574-2583
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2004536404
- Cited by
- 381
- References
- 36
- FWCI
- 17.28
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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