conclusion
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@ -713,10 +713,12 @@ A similar graph comparing (SF-)dBSE and EOM-CCSD excitation energies can be foun
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\includegraphics[width=0.4\linewidth]{H2_CIS}
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\includegraphics[width=0.4\linewidth]{H2_CIS}
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\hspace{0.05\linewidth}
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\hspace{0.05\linewidth}
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\includegraphics[width=0.4\linewidth]{H2_CIS_S2}
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\includegraphics[width=0.4\linewidth]{H2_CIS_S2}
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\vspace{0.025\linewidth}
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\\
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\\
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\includegraphics[width=0.4\linewidth]{H2_BHHLYP}
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\includegraphics[width=0.4\linewidth]{H2_BHHLYP}
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\hspace{0.05\linewidth}
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\hspace{0.05\linewidth}
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\includegraphics[width=0.4\linewidth]{H2_BHHLYP_S2}
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\includegraphics[width=0.4\linewidth]{H2_BHHLYP_S2}
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\vspace{0.025\linewidth}
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\\
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\\
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\includegraphics[width=0.4\linewidth]{H2_BSE}
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\includegraphics[width=0.4\linewidth]{H2_BSE}
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\hspace{0.05\linewidth}
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\hspace{0.05\linewidth}
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@ -842,7 +844,12 @@ Then, CBD stands as an excellent example for which dynamical corrections are nec
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\section{Conclusion}
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\section{Conclusion}
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\label{sec:ccl}
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\label{sec:ccl}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\alert{Here comes the conclusion.}
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In this article, we have presented the extension of the BSE approach of many-body perturbation theory to the spin-flip formalism in order to access double excitations in realistic molecular systems.
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The present spin-flip calculations rely on a spin-unrestricted version of the $GW$ approximation and the BSE formalism with, on top of this, a dynamical correction to the static BSE optical excitations via an unrestricted generalization of our recently developed renormalized perturbative treatment.
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Taking the beryllium atom, the dissociation of the hydrogen molecule, and cyclobutadiene in two different geometries as examples, we have shown that the spin-flip BSE formalism can accurately model double excitations and seems to surpass systematically its spin-flip TD-DFT parent.
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Further improvements could be obtained thanks to a better choice of the starting orbitals and their energies and we hope to investigate this in a forthcoming paper.
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Techniques to alleviate the spin contamination in spin-flip calculations will also be explored in the near future.
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We hope to these new encouraging results will stimulate new developments around the BSE formalism to further establish it as a valuable \text{ab inito} alternative to TD-DFT for the study of molecular excited states.
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\acknowledgements{
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\acknowledgements{
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