The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
Coupled-cluster methods including noniterative corrections for quadruple excitations
Abstract
A new method is presented for treating the effects of quadruple excitations in coupled-cluster theory. In the approach, quadruple excitation contributions are computed from a formula based on a non-Hermitian perturbation theory analogous to that used previously to justify the usual noniterative triples correction used in the coupled cluster singles and doubles method with a perturbative treatment of the triple excitations (CCSD(T)). The method discussed in this paper plays a parallel role in improving energies obtained with the full coupled-cluster singles, doubles, and triples method (CCSDT) by adding a perturbative treatment of the quadruple excitations (CCSDT(Q)). The method is tested for an extensive set of examples, and is shown to provide total energies that compare favorably with those obtained with the full singles, doubles, triples, and quadruples (CCSDTQ) method.
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Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
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Capture of hydroxymethylene and its fast disappearance through tunnelling
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Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
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Metadata
- Authors
- Bomble, Y. J., Stanton, J. F., Kállay, M., & Gauss, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-08-01
- Volume
- 123
- Issue
- 5
- Pages
- 054101-054101
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2017245598
- Cited by
- 425
- References
- 35
- FWCI
- 6.97
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bomble, Y. J., Stanton, J. F., Kállay, M., & Gauss, J. (2005). Coupled-cluster methods including noniterative corrections for quadruple excitations. The Journal of Chemical Physics. https://doi.org/10.1063/1.1950567
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