diff --git a/Manuscript/srDFT_SC.tex b/Manuscript/srDFT_SC.tex index 9cc8515..9c7ba4c 100644 --- a/Manuscript/srDFT_SC.tex +++ b/Manuscript/srDFT_SC.tex @@ -281,9 +281,6 @@ \author{Emmanuel Giner} \email{emmanuel.giner@lct.jussieu.fr} \affiliation{\LCT} -\author{Barth\'el\'emy Pradines} -\affiliation{\LCT} -\affiliation{\ISCD} \author{Anthony Scemama} \affiliation{\LCPQ} \author{Pierre-Fran\c{c}ois Loos} @@ -603,11 +600,6 @@ We then define three complementary functionals: \label{eq:def_pbeueg_ii} \bar{E}^\Bas_{\pbeontXi} = \int \d\br{} \,\denr \ecmd(\argrpbeontXi), \end{equation} -%\item[iii)] $\pbeuegns$ which combines a zero spin polarization and the UEG on-top pair density of Eq.~\eqref{eq:def_n2ueg}: -%\begin{equation} -% \label{eq:def_pbeueg_iii} -% \bar{E}^\Bas_{\pbeuegns} = \int \d\br{} \,\denr \ecmd(\argrpbeuegns), -%\end{equation} \item[iii)] $\pbeontns$ which combines a zero spin polarization and the on-top pair density of Eq.~\eqref{eq:def_n2extrap}: \begin{equation} \label{eq:def_pbeueg_iv} @@ -652,16 +644,8 @@ The performance of each of these functionals is tested in the following. Note th \ce{H10} & cc-pVDZ & 622.1 [43.3] & 642.6 [22.8] & 649.2 [16.2] & 649.5 [15.9] \\ & cc-pVTZ & 655.2 [10.2] & 661.9 [3.5] & 666.0 [-0.6] & 666.0 [-0.6] \\ & cc-pVQZ & 661.2 [4.2] & 664.1 [1.3] & 666.4 [-1.0] & 666.5 [-1.1] \\[0.1cm] -%\cline{2-6} & &\multicolumn{4}{c}{Estimated exact:\fnm[1] 665.4} \\[0.2cm] \hline -% & & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\ -%\hline -%\ce{C2} & aug-cc-pVDZ & 204.6 [29.5] & 218.0 [16.1] & 217.4 [16.7] & 217.0 [17.1] \\ -% & aug-cc-pVTZ & 223.4 [10.9] & 228.1 [6.0] & 228.6 [5.5] & 226.5 [5.6] \\[0.1cm] -%\cline{2-6} -% & & \multicolumn{4}{c}{Estimated exact:\fnm[2] 234.1} \\[0.2cm] -%\hline & & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\ \hline \ce{N2} & aug-cc-pVDZ & 321.9 [40.8] & 356.2 [6.5] & 355.5 [7.2] & 354.6 [8.1] \\ @@ -745,18 +729,6 @@ Analyzing more carefully the performance of the different types of approximate f -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%\begin{figure*} -% \includegraphics[width=0.45\linewidth]{data/C2/DFT_avdzE_relat.pdf} -% \includegraphics[width=0.45\linewidth]{data/C2/DFT_avdzE_relat_zoom.pdf} -% \includegraphics[width=0.45\linewidth]{data/C2/DFT_avtzE_relat.pdf} -% \includegraphics[width=0.45\linewidth]{data/C2/DFT_avtzE_relat_zoom.pdf} -% \caption{ -% Potential energy curves of the \ce{C2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}. -% \label{fig:C2}} -%\end{figure*} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{figure*} @@ -775,21 +747,8 @@ The estimated exact energies are based on a fit of experimental data and obtaine \end{figure*} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%\begin{figure*} -% \includegraphics[width=0.45\linewidth]{data/F2/DFT_vdzE_relat.pdf} -% \includegraphics[width=0.45\linewidth]{data/F2/DFT_vdzE_relat_zoom.pdf} -% \includegraphics[width=0.45\linewidth]{data/F2/DFT_vtzE_relat.pdf} -% \includegraphics[width=0.45\linewidth]{data/F2/DFT_vtzE_relat_zoom.pdf} -% \includegraphics[width=0.45\linewidth]{data/F2/DFT_vqzE_relat.pdf} -% \includegraphics[width=0.45\linewidth]{data/F2/DFT_vqzE_relat_zoom.pdf} -% \caption{ -% Potential energy curves of the \ce{F2} molecule calculated with CEEIS$^1$ and basis-set corrected CEEIS$^1$ using the cc-pVDZ (top), cc-pVTZ (middle) and cc-pVQZ (bottom) basis sets. -% The estimated exact energies are based on a fit of the valence-only extrapolated CEEIS data extracted from Ref.~\onlinecite{BytNagGorRue-JCP-07}. -% \label{fig:F2}} -%\end{figure*} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{figure*} \subfigure[aug-cc-pVDZ]{ \includegraphics[width=0.45\linewidth]{data/F2/DFT_avdzE_relat.pdf}