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Emmanuel Giner 2019-11-22 20:00:08 +01:00
parent a00ea708d6
commit 65b006018e
16 changed files with 1297 additions and 1226 deletions
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Manuscript/data/C2/DFT_avdzE_error.eps
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@ -732,69 +704,32 @@ BT
(/avdz)Tj
ET
q 1 0 0 -1 0 216 cm
121.5 135 m 123 133 l 124.5 135 l h
121.5 135 m S Q
88.301 108.5 m 89.801 106.5 l 91.301 108.5 l h
88.301 108.5 m S Q
q 1 0 0 -1 0 216 cm
173.449 121.75 m 174.949 119.75 l 176.449 121.75 l h
173.449 121.75 m S Q
q 1 0 0 -1 0 216 cm
241.5 45.801 m 243 43.801 l 244.5 45.801 l h
241.5 45.801 m S Q
173.449 121.398 m 174.949 119.398 l 176.449 121.398 l h
173.449 121.398 m S Q
q 1 0 0 -1 0 216 cm
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
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40.25 85.25 c S Q
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22.5 c f
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q 1 0 0 -1 0 216 cm
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165.301 176.449 165.301 176.449 167.301 c S Q
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q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
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16
Manuscript/srDFT_SC.tex
View File

@ -795,6 +795,22 @@ F$_2$, aug-cc-pvtz & 59.3$/$2.9 & 61.2$/$1.0 &
\label{fig:N2_avtz}}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{data/O2/DFT_avdzE_relat.eps}
\includegraphics[width=\linewidth]{data/O2/DFT_avdzE_relat_zoom.eps}
\caption{
O$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
\label{fig:O2_avdz}}
\end{figure}
%\begin{figure}
% \includegraphics[width=\linewidth]{data/O2/DFT_avtzE_relat.eps}
% \includegraphics[width=\linewidth]{data/O2/DFT_avtzE_relat_zoom.eps}
% \caption{
% F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one.
% \label{fig:O2_avtz}}
%\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{data/F2/DFT_avdzE_relat.eps}
\includegraphics[width=\linewidth]{data/F2/DFT_avdzE_relat_zoom.eps}

6
new/O2_avdz/data/data_DFT_avdz
View File

@ -1,4 +1,4 @@
# FCI PBE PBEot
# FCI PBE PBEot
1.95 -149.94296401 -0.1211165646 -0.1217246462 -0.1219164052
2.10 -150.00097455 -0.1173567665 -0.1184401357 -0.1186484006
2.2816 -150.02322959 -0.1138127455 -0.1153160468 -0.1155467110
@ -7,4 +7,6 @@
3.00 -149.95082519 -0.1058301529 -0.1080451209 -0.1084011985
4.00 -149.86390780 -0.1003285876 -0.1023277275 -0.1031294995
5.00 -149.85427735 -0.0995309818 -0.1012955100 -0.1022156647
10.0 -149.85202936 -0.0977308404 -0.0992291266 -0.1004204832
7.00 -149.85252264 -0.0994978454 -0.1011994075 -0.1021290581
10.0 -149.85251916 -0.0995327208 -0.1012973651 -0.1022171223

3
new/O2_avdz/data/data_DFT_avdzE_error
View File

@ -6,4 +6,5 @@
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165
new/O2_avdz/plots/DFT_avdzE_relat.eps
View File

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232
new/O2_avdz/plots/DFT_avdzE_relat_zoom.eps
View File

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3
new/O2_avdz/plots/data_DFT_avdzE_error
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@ -6,4 +6,5 @@
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19
new/O2_avdz/plots/data_DFT_avdzE_relat
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3
new/O2_avdz/plots/data_DFT_avdzE_tot
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@ -6,4 +6,5 @@
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2
new/O2_avtz/data/exact-O2
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