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Nonetheless, it is pleasing to see that adding the dynamical correction in SF-dBSE@{\GOWO} not only improves the agreement with SF-ADC(3) but also retrieves the right state ordering. Then, CBD stands as an excellent example for which dynamical corrections are necessary to get the right chemistry at the SF-BSE level. +Another interesting feature is the wrong ordering of the $2\,{}^1A_{1g}$ and $1\,{}^1B_{2g}$ states at the SF-B3LYP, SF-BH\&HLYP, and SF-CIS levels which give the former higher in energy than the latter. +This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels. + %%% FIG 3 %%% \begin{figure*} @@ -1001,8 +1004,8 @@ Then, CBD stands as an excellent example for which dynamical corrections are nec \cline{2-4} Method & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\ \hline - SF-TD-B3LYP\fnm[3] & $-0.020$ & $0.486$ & $0.547$ \\ - SF-TD-BH\&HLYP\fnm[3] & $0.048$ & $1.282$ & $1.465$ \\ + SF-TD-B3LYP\fnm[3] & $-0.020$ & $0.547$ & $0.486$ \\ + SF-TD-BH\&HLYP\fnm[3] & $0.048$ & $1.465$ & $1.282$ \\ SF-CIS\fnm[1] & $0.317$ & $3.125$ & $2.650$ \\ EOM-SF-CCSD\fnm[1] & $0.369$ & $1.824$ & $2.143$ \\ EOM-SF-CCSD(fT)\fnm[1] & $0.163$ & $1.530$ & $1.921$ \\ @@ -1040,7 +1043,8 @@ This project has received funding from the European Research Council (ERC) under %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section*{Supporting information available} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Additional graphs comparing (SF-)TD-BLYP, (SF-)TD-B3LYP, and (SF-)dBSE with EOM-CCSD for the \ce{H2} molecule, raw data associated with Fig.~\ref{fig:H2}, output files associated with all the calculations performed in the present article. +Additional graphs comparing (SF-)TD-BLYP, (SF-)TD-B3LYP, and (SF-)dBSE with EOM-CCSD for the \ce{H2} molecule and raw data associated with Fig.~\ref{fig:H2}. +%output files associated with all the calculations performed in the present article. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section*{Data availability statement} diff --git a/Notebooks/sf-BSE.nb b/Notebooks/sf-BSE.nb index e355fd1..ebf6871 100644 --- a/Notebooks/sf-BSE.nb +++ b/Notebooks/sf-BSE.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest 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