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13
Manuscript/srDFT_SC.bib
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@ -25,6 +25,7 @@
Date-Modified = {2020-01-23 09:40:07 +0100}, Date-Modified = {2020-01-23 09:40:07 +0100},
Publisher = {Royal Society of Chemistry}, Publisher = {Royal Society of Chemistry},
Series = {Theoretical and Computational Chemistry Series}, Series = {Theoretical and Computational Chemistry Series},
ISBN = {978-1-78262-045-7},
Title = {London Dispersion Forces in Molecules, Solids and Nano-structures: An Introduction to Physical Models and Computational Methods}, Title = {London Dispersion Forces in Molecules, Solids and Nano-structures: An Introduction to Physical Models and Computational Methods},
Year = {2020}} Year = {2020}}
@ -9514,13 +9515,19 @@
Year = {1991}} Year = {1991}}
@incollection{Sav-INC-96a, @incollection{Sav-INC-96a,
Author = {A. Savin}, Author = {Savin, Andreas},
Booktitle = {Recent Advances in Density Functional Theory}, Booktitle = {Recent Advances in Density Functional Theory},
Editor = {D. P. Chong}, Editor = {D. P. Chong},
Pages = {129-148},
Publisher = {World Scientific}, Publisher = {World Scientific},
Title = {Beyond the Kohn-Sham Determinant}, Title = {Beyond the Kohn-Sham Determinant},
Year = {1996}} Pages = {129--153},
year = {1995},
month = {Nov},
isbn = {978-981-02-2442-4},
publisher = {World scientifIC},
doi = {10.1142/9789812830586_0004}
}
@incollection{Sav-INC-96, @incollection{Sav-INC-96,
Address = {Amsterdam}, Address = {Amsterdam},

38
Manuscript/srDFT_SC_old.tex
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@ -642,18 +642,18 @@ Error to additivity & 1.0 $\times 10^{-13}$ & 0.02296 & 8.
\label{sec:results} \label{sec:results}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{data/N2/DFT_avdzE_relat.eps} \includegraphics[width=\linewidth]{data/N2/DFT_avdzE_relat.pdf}
\includegraphics[width=\linewidth]{data/N2/DFT_avdzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/N2/DFT_avdzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{data/N2/DFT_avdzE_error.eps} % \includegraphics[width=\linewidth]{data/N2/DFT_avdzE_error.pdf}
\caption{ \caption{
N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
\label{fig:N2_avdz}} \label{fig:N2_avdz}}
\end{figure} \end{figure}
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{data/N2/DFT_avtzE_relat.eps} \includegraphics[width=\linewidth]{data/N2/DFT_avtzE_relat.pdf}
\includegraphics[width=\linewidth]{data/N2/DFT_avtzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{data/N2/DFT_avtzE_error.eps}\\ % \includegraphics[width=\linewidth]{data/N2/DFT_avtzE_error.pdf}\\
% \includegraphics[width=\linewidth]{fig2c} % \includegraphics[width=\linewidth]{fig2c}
\caption{ \caption{
N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
@ -693,9 +693,8 @@ H$_{10}$, cc-pvqz & 661.2$/$4.2 & 664.1$/$1.3
\end{table*} \end{table*}
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{data/F2/DFT_avdzE_relat.eps} \includegraphics[width=\linewidth]{data/F2/DFT_avdzE_relat.pdf}
\includegraphics[width=\linewidth]{data/F2/DFT_avdzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/F2/DFT_avdzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{data/F2/DFT_avdzE_error.eps}\\
% \includegraphics[width=\linewidth]{fig2c} % \includegraphics[width=\linewidth]{fig2c}
\caption{ \caption{
F$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. F$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
@ -703,9 +702,8 @@ H$_{10}$, cc-pvqz & 661.2$/$4.2 & 664.1$/$1.3
\end{figure} \end{figure}
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{data/F2/DFT_avtzE_relat.eps} \includegraphics[width=\linewidth]{data/F2/DFT_avtzE_relat.pdf}
\includegraphics[width=\linewidth]{data/F2/DFT_avtzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{data/F2/DFT_avtzE_error.eps}\\
% \includegraphics[width=\linewidth]{fig2c} % \includegraphics[width=\linewidth]{fig2c}
\caption{ \caption{
F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
@ -714,10 +712,10 @@ H$_{10}$, cc-pvqz & 661.2$/$4.2 & 664.1$/$1.3
\begin{figure} \begin{figure}
% \includegraphics[width=\linewidth]{data/H10/DFT_avdzE_relat.eps} % \includegraphics[width=\linewidth]{data/H10/DFT_avdzE_relat.pdf}
\includegraphics[width=\linewidth]{data/H10/DFT_vdzE_relat.eps}\\ \includegraphics[width=\linewidth]{data/H10/DFT_vdzE_relat.pdf}\\
\includegraphics[width=\linewidth]{data/H10/DFT_vdzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/H10/DFT_vdzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{data/H10/DFT_vdzE_error.eps}\\ % \includegraphics[width=\linewidth]{data/H10/DFT_vdzE_error.pdf}\\
% \includegraphics[width=\linewidth]{fig2c} % \includegraphics[width=\linewidth]{fig2c}
\caption{ \caption{
H$_{10}$, cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. H$_{10}$, cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
@ -726,8 +724,8 @@ H$_{10}$, cc-pvqz & 661.2$/$4.2 & 664.1$/$1.3
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{data/H10/DFT_vtzE_relat.eps}\\ \includegraphics[width=\linewidth]{data/H10/DFT_vtzE_relat.pdf}\\
\includegraphics[width=\linewidth]{data/H10/DFT_vtzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/H10/DFT_vtzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{fig2c} % \includegraphics[width=\linewidth]{fig2c}
\caption{ \caption{
H$_{10}$, cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. H$_{10}$, cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
@ -736,8 +734,8 @@ H$_{10}$, cc-pvqz & 661.2$/$4.2 & 664.1$/$1.3
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{data/H10/DFT_vqzE_relat.eps}\\ \includegraphics[width=\linewidth]{data/H10/DFT_vqzE_relat.pdf}\\
\includegraphics[width=\linewidth]{data/H10/DFT_vqzE_relat_zoom.eps} \includegraphics[width=\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf}
% \includegraphics[width=\linewidth]{fig2c} % \includegraphics[width=\linewidth]{fig2c}
\caption{ \caption{
H$_{10}$, cc-pvqz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. H$_{10}$, cc-pvqz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.