The DOI matches its Crossref record; 50 of the 50 references it cites were found in a registry or an index.
Explicitly correlated RMP2 for high-spin open-shell reference states
Abstract
We present an explicitly correlated version of the high-spin open-shell RMP2 method. The theory is derived in a unitarily invariant form, which is suitable for the insertion of local approximations. It is demonstrated that the rapid basis set convergence of closed-shell MP2-F12 is also achieved in RMP2-F12, and similar Ansätze and approximations can be employed. All integrals are computed using efficient density fitting approximations, and many-electron integrals are avoided using resolution of the identity approximations. The performance of the method is demonstrated by benchmark calculations on a large set of ionization potentials, electron affinities and atomization energies. Using triple-zeta basis sets RMP2-F12 yields results that are closer to the basis set limit than standard RMP2 with augmented quintuple-zeta basis sets for all properties. Different variants of perturbative corrections for the open-shell Hartree–Fock treatment are described and tested.
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Cites
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
Kendall, R. A., Dunning, T. H., & Harrison, R. J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462569 · Cited by 15,496
Gaussian-2 theory for molecular energies of first- and second-row compounds
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On the eigenfunctions of many‐particle systems in quantum mechanics
Kato, T. (1957) · Communications on Pure and Applied Mathematics · doi:10.1002/cpa.3160100201 · Cited by 2,040
Coupled cluster theory for high spin, open shell reference wave functions
Knowles, P. J., Hampel, C., & Werner, H.-J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465990 · Cited by 2,027
Self-citationA simple and efficient CCSD(T)-F12 approximation
Adler, T. B., Knizia, G., & Werner, H.-J. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2817618 · Cited by 2,001
Self-citationWeigend, F., Köhn, A., & Hättig, C. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1445115 · Cited by 1,981
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Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium
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Cited by
Explicitly Correlated R12/F12 Methods for Electronic Structure
Kong, L., Bischoff, F. A., & Valeev, E. F. (2012) · Chemical Reviews · doi:10.1021/cr200204r · Cited by 509
Hättig, C., Tew, D. P., & Köhn, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442368 · Cited by 310
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Kong, L., & Valeev, E. F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3499600 · Cited by 33
Metadata
- Authors
- Knizia, G., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-04-16
- Volume
- 128
- Issue
- 15
- Pages
- 154103-154103
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1971479746
- Cited by
- 276
- References
- 50
- FWCI
- 12.57
- 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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