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eginer 2020-01-14 18:13:13 +01:00
parent e8394e4def
commit 4d99276b33
14 changed files with 24 additions and 3886 deletions
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620
Manuscript/F2_dz_PBE_on_top_den_vs_exact.eps
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222.602 10.75 m 222.602 14.449 l S Q
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l 139.801 60.199 l 142.551 58.75 l 145.301 57.449 l 148.051 56.301 l 150.801
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l 164.551 52.102 l 167.301 51.699 l 170.051 51.301 l 172.801 51 l 175.551
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136.301 59.898 3 3 re S Q
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Q Q
showpage
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end restore
%%EOF

14
Manuscript/srDFT_SC.tex
View File

@ -636,7 +636,7 @@ The performance of each of these four functionals is tested in the following.
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf} \includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf}
\caption{ \caption{
Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using the cc-pVDZ (top), cc-pVTZ (middle), and cc-pVQZ (bottom) basis sets. Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using the cc-pVDZ (top, labelled vdz), cc-pVTZ (middle, labelled vtz), and cc-pVQZ (bottom, labelled vqz) basis sets.
The MRCI+Q energies and the estimated exact energies have been extracted from Ref.~\onlinecite{h10_prx}. The MRCI+Q energies and the estimated exact energies have been extracted from Ref.~\onlinecite{h10_prx}.
\label{fig:H10}} \label{fig:H10}}
\end{figure*} \end{figure*}
@ -684,7 +684,7 @@ The performance of each of these four functionals is tested in the following.
\hline \hline
\ce{F2} & aug-cc-pVDZ & 49.6 [12.6] & 54.8 [7.4] & 54.9 [7.3] & 54.8 [7.4] \\ \ce{F2} & aug-cc-pVDZ & 49.6 [12.6] & 54.8 [7.4] & 54.9 [7.3] & 54.8 [7.4] \\
& aug-cc-pVTZ & 59.3 [2.9] & 61.2 [1.0] & 61.5 [0.7] & 61.5 [0.7] \\[0.1cm] & aug-cc-pVTZ & 59.3 [2.9] & 61.2 [1.0] & 61.5 [0.7] & 61.5 [0.7] \\[0.1cm]
& aug-cc-pVQZ & 60.1 [\titou{???}] & 61.0 [1.2] & 61.3 [0.9] & 61.3 [0.9] \\[0.1cm] & aug-cc-pVQZ & 60.1 [2.1] & 61.0 [1.2] & 61.3 [0.9] & 61.3 [0.9] \\[0.1cm]
\hline \hline
& & \tabc{CEEIS\fnm[3]} & \tabc{CEEIS\fnm[3]+$\pbeuegXi$} & \tabc{CEEIS\fnm[3]+$\pbeontXi$} & \tabc{CEEIS\fnm[3]+$\pbeontns$}\\ & & \tabc{CEEIS\fnm[3]} & \tabc{CEEIS\fnm[3]+$\pbeuegXi$} & \tabc{CEEIS\fnm[3]+$\pbeontXi$} & \tabc{CEEIS\fnm[3]+$\pbeontns$}\\
\hline \hline
@ -748,7 +748,7 @@ Finally, the reader would have noticed that we did not report the performance of
\includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf} \includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf}
\caption{ \caption{
Potential energy curves of the \ce{N2} 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}. Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled avdz) and aug-cc-pVTZ (bottom, labelled avtz) basis sets. The estimated exact energies are based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
\label{fig:N2}} \label{fig:N2}}
\end{figure*} \end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@ -757,10 +757,10 @@ Finally, the reader would have noticed that we did not report the performance of
\begin{figure*} \begin{figure*}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat_zoom.pdf} \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat_zoom.pdf}
% \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf}
% \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf} \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf}
\caption{ \caption{
Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and \titou{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}. Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled avdz) and aug-cc-pVTZ (bottom, labelled avtz) basis sets. The estimated exact energies are based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
\label{fig:O2}} \label{fig:O2}}
\end{figure*} \end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@ -786,7 +786,7 @@ Finally, the reader would have noticed that we did not report the performance of
\includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf} \includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf}
\caption{ \caption{
Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected CEEIS$^1$ using the aug-cc-pVDZ (top), aug-cc-pVTZ (bottom) basis sets. Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled avdz), aug-cc-pVTZ (bottom, labelled avtz) 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}. 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}} \label{fig:F2}}
\end{figure*} \end{figure*}

12
new/O2_avdz/plots/plot.sh
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@ -19,8 +19,8 @@ set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6 set terminal pdf enhanced linewidth 4
set output "${OUT}.eps" set output "${OUT}.pdf"
replot replot
EOF EOF
@ -38,8 +38,8 @@ replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 p
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6 set terminal pdf enhanced linewidth 4
set output "${OUT}.eps" set output "${OUT}.pdf"
replot replot
EOF EOF
@ -64,8 +64,8 @@ plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 6 set terminal pdf enhanced linewidth 4
set output "${OUT}.eps" set output "${OUT}.pdf"
replot replot
EOF EOF

4
new/O2_avdz/plots/pouet.gp
View File

@ -9,7 +9,7 @@ plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}/avdz" replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot/avdz" replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot/avdz"
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE/avdz" replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE/avdz"
set terminal eps enhanced linewidth 6 set terminal pdf enhanced linewidth 4
set output "DFT_avdzE_error.eps" set output "DFT_avdzE_error.pdf"
replot replot

18
new/O2_avtz/data/data_DFT_avtz
View File

@ -1,10 +1,10 @@
# FCI PBE PBEot # FCI PBE PBEot
1.95 -150.06963414 1.95 -150.06963414 -0.0514036781 -0.0580919429 -0.0581323214
2.10 -150.12303107 2.10 -150.12303107 -0.0498191601 -0.0566199123 -0.0566634475
2.2816 -150.14208721 2.2816 -150.14208721 -0.0483549667 -0.0552424714 -0.0552906635
2.40 -150.13989970 2.40 -150.13989970 -0.0476012736 -0.0545246645 -0.0545764508
2.60 -150.12002711 2.60 -150.12002711 -0.0465873654 -0.0535431346 -0.0536019959
3.00 -150.06398251 3.00 -150.06398251 -0.0451765580 -0.0521176567 -0.0521957399
4.00 -149.96272858 4.00 -149.96272858 -0.0430127968 -0.0494891491 -0.0496811854
5.00 -149.88630151 5.00 -149.95830463 -0.0427189078 -0.0490633428 -0.0492751134
10.00 -149.95859616 10.00 -149.9586663 -0.0424615784 -0.0485044322 -0.0487887242