From 6cc82d313d835222b22a5e143143391a946ec561 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Tue, 14 Feb 2023 09:34:56 +0100 Subject: [PATCH] add thirty more molecules in table 1 --- Manuscript/SRGGW.tex | 45 +++++++++++++++++++++++++++++++++++++------- 1 file changed, 38 insertions(+), 7 deletions(-) diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index c16fc02..8f23b9a 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -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. Therefore, it seems that the effect of the TDA can not be systematically predicted. -\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}} +\begin{table*} + \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} \begin{ruledtabular} - \begin{tabular}{lddddd} - 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}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\ + \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$GW$} & \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 \ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 \\ \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{F2} & 15.81 & 18.15 & 16.35 & 16.27 & 16.22 \\ \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 MSE & & 0.64 & 0.26 & 0.24 & 0.17 \\ 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 \\ \end{tabular} \end{ruledtabular} -\end{table} +\end{table*} %%%%%%%%%%%%%%%%%%%%%% \subsection{Statistical analysis}