Manu: saving work in the discussion (Fig. 3).

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Emmanuel Fromager 2020-03-10 12:40:46 +01:00
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@ -1324,7 +1324,8 @@ The reverse is observed for the second excitation energy.
Figure \ref{fig:EvsL} reports the excitation energies (multiplied by $L^2$) for various methods and box sizes in the case of 5-boxium (\ie, $\nEl = 5$).
Similar graphs are obtained for the other $\nEl$ values and they can be found in the {\SI} alongside the numerical data associated with each method.
For small $L$, the single and double excitations can be labeled as ``pure''.
For small $L$, the single and double excitations can be labeled as
``pure'', \manu{as revealed by a detailed analysis of the FCI wavefunctions}.
In other words, each excitation is dominated by a sole, well-defined reference Slater determinant.
However, when the box gets larger (\ie, $L$ increases), there is a strong mixing between the different excitation degrees.
In particular, the single and double excitations strongly mix, which makes their assignment as single or double excitations more discutable. \cite{Loos_2019}