new graphs

Manuscript/G2-srDFT.tex

@@ -441,19 +441,20 @@ iii) vanishes in the limit of a complete basis set, hence guaranteeing an unalte
 %%%%%%%%%%%%%%%%%%%%%%%%
 
 %%% FIGURE 1 %%%
-\begin{figure*}
+\begin{figure}
-	\includegraphics[width=0.33\linewidth]{C2_VXZ}
+	\includegraphics[width=0.49\linewidth]{C2_VXZ}
-	\hspace{1cm}
+%	\hspace{1cm}
-	\includegraphics[width=0.33\linewidth]{O2_VXZ}
+	\includegraphics[width=0.49\linewidth]{O2_VXZ}
 	\\
-	\includegraphics[width=0.33\linewidth]{N2_VXZ}
+	\includegraphics[width=0.49\linewidth]{N2_VXZ}
-	\hspace{1cm}
+%	\hspace{1cm}
-	\includegraphics[width=0.33\linewidth]{F2_VXZ}
+	\includegraphics[width=0.49\linewidth]{F2_VXZ}
 	\caption{
 	Deviation (in \kcal) from CBS atomization energies of \ce{C2} (top left), \ce{O2} (top right), \ce{N2} (bottom left) and \ce{F2} (bottom right) obtained with various methods and basis sets.
+	The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
 	See {\SI} for raw data.
 	\label{fig:diatomics}}
-\end{figure*}
+\end{figure}
 
 %%% TABLE II %%%
 \begin{table}
@@ -461,6 +462,7 @@ iii) vanishes in the limit of a complete basis set, hence guaranteeing an unalte
 	Statistical analysis (in \kcal) of the G2 correlation energies depicted in Fig.~\ref{fig:G2_Ec}. 
 	Mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS reference correlation energies.
 	CA corresponds to the number of correlation energies (out of 55) obtained with chemical accuracy.
+	See {\SI} for raw data.
 	\label{tab:stats}}
 	\begin{ruledtabular}
 		\begin{tabular}{ldddd}
@@ -490,6 +492,7 @@ iii) vanishes in the limit of a complete basis set, hence guaranteeing an unalte
 	\caption{
 	Deviation (in \kcal) from CCSD(T)/CBS reference correlation energies obtained with various methods with the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
 	The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
+	See {\SI} for raw data.
 	\label{fig:G2_Ec}}
 \end{figure*}
 
@@ -514,10 +517,12 @@ Frozen core calculations are defined as such: an \ce{He} core is frozen from \ce
 In the context of the basis set correction, the set of spinorbitals $\BasFC$ involved in the definition of the effective interaction refers to the non-frozen spinorbitals.
 The FC density-based correction was used consistently when the FC approximation was applied in WFT methods.
 In order to estimate the complete basis set (CBS) limit for each model, we employed the two-point extrapolation proposed in Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98} for the correlation energies, and we refer to these as $\CBS$. 
+\titou{What about the HF energies?}
 
 %\subsection{Convergence of the atomization energies with the WFT models }
-As the exFCI calculations were converged with a precision of about 0.1 {\kcal}, we can consider these atomization energies as near-FCI values.
+As the exFCI calculations were converged with a precision of about 0.1 {\kcal}, we can consider these atomization energies as near-FCI values, and they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}. 
-They will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2} in a given basis, and the results for these diatomics are reported in Table \ref{tab:diatomics}. 
+The results for these diatomics are reported in Fig.~\ref{fig:diatomics}. 
+The corresponding numerical data can be found as {\SI}.
 As one can see, the convergence of the exFCI atomization energies is, as expected, slow with respect to the basis set: chemical accuracy (error below 1 {\kcal}) is barely reached for \ce{C2}, \ce{O2} and \ce{F2} even with a cc-pV5Z basis set. 
 Also, the atomization energies are consistently underestimated, reflecting that, in a given basis, the atom is always better described than the molecule due to the larger number of interacting electron pairs in the molecular system. 
 A similar trend holds for CCSD(T).
@@ -549,7 +554,7 @@ Therefore, similar to F12 methods, \cite{TewKloNeiHat-PCCP-07} we can safely cla
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section*{Supporting information}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-See {\SI} for raw data associated with the G2-1 correlation energies.
+See {\SI} for raw data associated with the atomization energies of the four diatomics and the G2-1 correlation energies.
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \begin{acknowledgements}