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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/SRGGW

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Pierre-Francois Loos 2023-02-14 08:46:55 -05:00
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Manuscript/SRGGW.tex
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@ -722,13 +722,13 @@ However, as we will see in the next subsection these are just particular molecul
Also, the SRG-qs$GW_\TDA$ is better than qs$GW_\TDA$ in the three cases of Fig.~\ref{fig:fig3} but this is the other way around. Also, the SRG-qs$GW_\TDA$ is better than qs$GW_\TDA$ in the three cases of Fig.~\ref{fig:fig3} but this is the other way around.
Therefore, it seems that the effect of the TDA can not be systematically predicted. Therefore, it seems that the effect of the TDA can not be systematically predicted.
\begin{table} \begin{table*}
\caption{First ionization potential in eV calculated using $\Delta$CCSD(T) (reference), HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$. The statistical descriptors are computed for the errors with respect to the reference. \ANT{Maybe change the values of SRG with the one for s=1000}} \caption{First ionization potential (left) and first electron attachment (right) in eV calculated using $\Delta$CCSD(T) (reference), HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$. The statistical descriptors are computed for the errors with respect to the reference. \ANT{Maybe change the values of SRG with the one for s=1000}}
\label{tab:tab1} \label{tab:tab1}
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{lddddd} \begin{tabular}{l|ddddd|ddddd}
Mol. & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\ Mol. & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\
& & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\ & \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} & \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\
\hline \hline
\ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 \\ \ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 \\
\ce{Ne} & 21.47 & 23.15 & 21.46 & 21.83 & 21.59 \\ \ce{Ne} & 21.47 & 23.15 & 21.46 & 21.83 & 21.59 \\
@ -751,7 +751,38 @@ Therefore, it seems that the effect of the TDA can not be systematically predict
\ce{SH2} & 10.39 & 10.49 & 10.51 & 10.50 & 10.45 \\ \ce{SH2} & 10.39 & 10.49 & 10.51 & 10.50 & 10.45 \\
\ce{F2} & 15.81 & 18.15 & 16.35 & 16.27 & 16.22 \\ \ce{F2} & 15.81 & 18.15 & 16.35 & 16.27 & 16.22 \\
\ce{MgO} & 7.97 & 8.75 & 8.40 & 8.54 & 8.36 \\ \ce{MgO} & 7.97 & 8.75 & 8.40 & 8.54 & 8.36 \\
\ce{O3} & 12.85 & 13.29 & 13.56 & 13.34 & 13.27 \\ \ce{O3} & 12.85 & 13.29 & 13.56 & 13.34 & 13.27 \\
\ce{C2H2} & & & & & & & & & & \\
\ce{NCH} & & & & & & & & & & \\
\ce{B2H6} & & & & & & & & & & \\
\ce{H2CO} & & & & & & & & & & \\
\ce{C2H4} & & & & & & & & & & \\
\ce{SiH4} & & & & & & & & & & \\
\ce{PH3} & & & & & & & & & & \\
\ce{CH4O} & & & & & & & & & & \\
\ce{H2NNH2} & & & & & & & & & & \\
\ce{HOOH} & & & & & & & & & & \\
\ce{KH} & & & & & & & & & & \\
\ce{Na2} & & & & & & & & & & \\
\ce{HN3} & & & & & & & & & & \\
\ce{CO2} & & & & & & & & & & \\
\ce{PN} & & & & & & & & & & \\
\ce{CH2O2} & & & & & & & & & & \\
\ce{C4} & & & & & & & & & & \\
\ce{C3H6} & & & & & & & & & & \\
\ce{C2H3F} & & & & & & & & & & \\
\ce{C2H4O} & & & & & & & & & & \\
\ce{C2H6O} & & & & & & & & & & \\
\ce{C3H8} & & & & & & & & & & \\
\ce{NaCl} & & & & & & & & & & \\
\ce{P2} & & & & & & & & & & \\
\ce{F2Mg} & & & & & & & & & & \\
\ce{OCS} & & & & & & & & & & \\
\ce{SO2} & & & & & & & & & & \\
\ce{C2H3Cl} & & & & & & & & & & \\
\hline
& \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\
& \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} & \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\
\hline \hline
MSE & & 0.64 & 0.26 & 0.24 & 0.17 \\ MSE & & 0.64 & 0.26 & 0.24 & 0.17 \\
MAE & & 0.74 & 0.32 & 0.25 & 0.19 \\ MAE & & 0.74 & 0.32 & 0.25 & 0.19 \\
@ -760,7 +791,7 @@ Therefore, it seems that the effect of the TDA can not be systematically predict
Max & & 2.35 & 1.56 & 0.56 & 0.42 \\ Max & & 2.35 & 1.56 & 0.56 & 0.42 \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table} \end{table*}
%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%
\subsection{Statistical analysis} \subsection{Statistical analysis}