The DOI matches its Crossref record; 62 of the 62 references it cites were found in a registry or an index.
Explicitly correlated multireference configuration interaction: MRCI-F12
Abstract
An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron–electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet–triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H\documentclass[12pt]{minimal}\begin{document}${}_2$\end{document}2 reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12).
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Cites
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
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
An efficient internally contracted multiconfiguration–reference configuration interaction method
Werner, H.-J., & Knowles, P. J. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455556 · Cited by 3,899
Self-citationKnowles, P. J., & Werner, H.-J. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)87412-8 · Cited by 2,858
Self-citationBasis-set convergence of correlated calculations on water
Helgaker, T., Klopper, W., Koch, H., & Noga, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473863 · Cited by 2,550
A 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-citationSimplified CCSD(T)-F12 methods: Theory and benchmarks
Knizia, G., Adler, T. B., & Werner, H.-J. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3054300 · Cited by 1,996
Self-citationWeigend, F., Köhn, A., & Hättig, C. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1445115 · Cited by 1,981
Peterson, K. A., Adler, T. B., & Werner, H.-J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2831537 · Cited by 1,444
Self-citationWeigend, F. (2002) · Physical Chemistry Chemical Physics · doi:10.1039/b204199p · Cited by 1,437
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
Malrieu, J. P., Caballol, R., Calzado, C. J., de Graaf, C., & Guihéry, N. (2014) · Chemical Reviews · doi:10.1021/cr300500z · Cited by 434
A new internally contracted multi-reference configuration interaction method
Shamasundar, K. R., Knizia, G., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3609809 · Cited by 345
Self-citationBubin, S., Pavanello, M., Tung, W.-C., Sharkey, K. L., & Adamowicz, L. (2013) · Chemical Reviews · doi:10.1021/cr200419d · Cited by 175
Metadata
- Authors
- Shiozaki, T., Knizia, G., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-01-20
- Volume
- 134
- Issue
- 3
- Pages
- 034113-034113
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1990032527
- Cited by
- 283
- References
- 62
- FWCI
- 10.08
- Type
- journal article
- Language
- en
- Open access
- closed
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