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@ -943,6 +943,9 @@ Now, looking at Table \ref{tab:CBD_D4h} which gathers the results for the square
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This is certainly due to the poor Hartree-Fock reference which lacks opposite-spin correlation and this issue could be potentially alleviated by using a better starting point for the $GW$ calculation, as discussed in Sec.~\ref{sec:compdet}.
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This is certainly due to the poor Hartree-Fock reference which lacks opposite-spin correlation and this issue could be potentially alleviated by using a better starting point for the $GW$ calculation, as discussed in Sec.~\ref{sec:compdet}.
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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.
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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.
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Then, CBD stands as an excellent example for which dynamical corrections are necessary to get the right chemistry at the SF-BSE level.
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Then, CBD stands as an excellent example for which dynamical corrections are necessary to get the right chemistry at the SF-BSE level.
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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.
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This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels.
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%%% FIG 3 %%%
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%%% FIG 3 %%%
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\begin{figure*}
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\begin{figure*}
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@ -1001,8 +1004,8 @@ Then, CBD stands as an excellent example for which dynamical corrections are nec
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\cline{2-4}
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\cline{2-4}
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Method & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\
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Method & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\
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\hline
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\hline
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SF-TD-B3LYP\fnm[3] & $-0.020$ & $0.486$ & $0.547$ \\
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SF-TD-B3LYP\fnm[3] & $-0.020$ & $0.547$ & $0.486$ \\
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SF-TD-BH\&HLYP\fnm[3] & $0.048$ & $1.282$ & $1.465$ \\
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SF-TD-BH\&HLYP\fnm[3] & $0.048$ & $1.465$ & $1.282$ \\
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SF-CIS\fnm[1] & $0.317$ & $3.125$ & $2.650$ \\
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SF-CIS\fnm[1] & $0.317$ & $3.125$ & $2.650$ \\
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EOM-SF-CCSD\fnm[1] & $0.369$ & $1.824$ & $2.143$ \\
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EOM-SF-CCSD\fnm[1] & $0.369$ & $1.824$ & $2.143$ \\
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EOM-SF-CCSD(fT)\fnm[1] & $0.163$ & $1.530$ & $1.921$ \\
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EOM-SF-CCSD(fT)\fnm[1] & $0.163$ & $1.530$ & $1.921$ \\
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@ -1040,7 +1043,8 @@ This project has received funding from the European Research Council (ERC) under
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section*{Supporting information available}
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\section*{Supporting information available}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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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.
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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}.
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%output files associated with all the calculations performed in the present article.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section*{Data availability statement}
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%\section*{Data availability statement}
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3357
Notebooks/sf-BSE.nb
3357
Notebooks/sf-BSE.nb
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