Explicitly correlated multireference configuration interaction: MRCI-F12

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 l...

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Bibliographic Details
Published in:The Journal of chemical physics 2011-01, Vol.134 (3), p.034113-034113-12
Main Authors: Shiozaki, Toru, Knizia, Gerald, Werner, Hans-Joachim
Format: Article
Language:English
Subjects:
Electrons
Fluorides - chemistry
Hydrogen - chemistry
Ozone - chemistry
Quantum Theory
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Summary: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).
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3528720