loos/srDFT_SC
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

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

Browse Source
This commit is contained in:
Emmanuel Giner 2020-01-27 16:38:31 +01:00
commit 58da5be34c
2 changed files with 28 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
Manuscript/srDFT_SC.bib
View File

@ -25,6 +25,7 @@
Date-Modified = {2020-01-23 09:40:07 +0100},
Publisher = {Royal Society of Chemistry},
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},
Year = {2020}}
@ -9514,13 +9515,19 @@
Year = {1991}}
@incollection{Sav-INC-96a,
Author = {A. Savin},
Author = {Savin, Andreas},
Booktitle = {Recent Advances in Density Functional Theory},
Editor = {D. P. Chong},
Pages = {129-148},
Publisher = {World Scientific},
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,
Address = {Amsterdam},

38
Manuscript/srDFT_SC_old.tex
View File

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