
doi: 10.1063/1.3528720
pmid: 21261336
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).
Fluorides, Ozone, Quantum Theory, Electrons, Hydrogen
Fluorides, Ozone, Quantum Theory, Electrons, Hydrogen
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