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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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345.148 197.898 m 341.449 197.898 l S Q
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38.75 179.199 m 42.449 179.199 l S Q
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345.148 179.199 m 341.449 179.199 l S Q
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38.75 160.449 m 42.449 160.449 l S Q
q 1 0 0 -1 0 216 cm
345.148 160.449 m 341.449 160.449 l S Q
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345.148 141.75 m 341.449 141.75 l S Q
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345.148 123.051 m 341.449 123.051 l S Q
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q 1 0 0 -1 0 216 cm
38.75 104.352 m 42.449 104.352 l S Q
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q 1 0 0 -1 0 216 cm
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345.148 10.75 m 341.449 10.75 l S Q
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q 1 0 0 -1 0 216 cm
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161.301 197.898 m 161.301 194.199 l S Q
q 1 0 0 -1 0 216 cm
161.301 10.75 m 161.301 14.449 l S Q
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/f-0-0 1 Tf
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q 1 0 0 -1 0 216 cm
191.949 10.75 m 191.949 14.449 l S Q
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( 3)Tj
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q 1 0 0 -1 0 216 cm
222.602 197.898 m 222.602 194.199 l S Q
q 1 0 0 -1 0 216 cm
222.602 10.75 m 222.602 14.449 l S Q
BT
8 0 0 8 214.941406 5.800781 Tm
/f-0-0 1 Tf
( 3.5)Tj
ET
q 1 0 0 -1 0 216 cm
253.25 197.898 m 253.25 194.199 l S Q
q 1 0 0 -1 0 216 cm
253.25 10.75 m 253.25 14.449 l S Q
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8 0 0 8 249.410156 5.800781 Tm
/f-0-0 1 Tf
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283.852 197.898 m 283.852 194.199 l S Q
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283.852 10.75 m 283.852 14.449 l S Q
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/f-0-0 1 Tf
( 4.5)Tj
ET
q 1 0 0 -1 0 216 cm
314.5 197.898 m 314.5 194.199 l S Q
q 1 0 0 -1 0 216 cm
314.5 10.75 m 314.5 14.449 l S Q
BT
8 0 0 8 310.660156 5.800781 Tm
/f-0-0 1 Tf
( 5)Tj
ET
q 1 0 0 -1 0 216 cm
345.148 197.898 m 345.148 194.199 l S Q
q 1 0 0 -1 0 216 cm
345.148 10.75 m 345.148 14.449 l S Q
BT
8 0 0 8 337.492188 5.800781 Tm
/f-0-0 1 Tf
( 5.5)Tj
ET
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
BT
8 0 0 8 279.710938 193.898438 Tm
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0.580392 0 0.827451 rg
0.75 w
q 1 0 0 -1 0 216 cm
310.852 19.102 m 334.949 19.102 l S Q
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58.75 10.75 m 60.199 48.352 l 63.25 101.75 l 66.352 136.051 l 69.398 156.449
l 72.449 166.801 l 75.5 170 l 78.602 168.102 l 81.648 162.801 l 84.699
155.148 l 87.75 146.199 l 90.852 136.449 l 93.898 126.5 l 96.949 116.648
l 100.051 107.199 l 103.102 98.25 l 106.148 90 l 109.199 82.551 l 112.301
75.949 l 115.352 70.199 l 118.398 65.301 l 121.5 61.301 l 124.551 58 l
127.602 55.449 l 130.648 53.449 l 133.75 51.949 l 136.801 50.852 l 139.852
50.051 l 142.949 49.449 l 146 49.051 l 149.051 48.75 l 152.102 48.551 l
155.199 48.398 l 158.25 48.301 l 164.352 48.199 l 253.25 48.199 l S Q
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q 1 0 0 -1 0 216 cm
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174.699 l 72.449 184.199 l 75.5 186.551 l 78.602 183.852 l 81.648 177.699
l 84.699 169.352 l 87.75 159.602 l 90.852 149.102 l 93.898 138.398 l 96.949
127.801 l 100.051 117.602 l 103.102 107.898 l 106.148 98.852 l 109.199
90.602 l 112.301 83.148 l 115.352 76.551 l 118.398 70.852 l 121.5 66 l 124.551
62.051 l 127.602 58.801 l 130.648 56.25 l 133.75 54.25 l 136.801 52.75
l 139.852 51.602 l 142.949 50.75 l 146 50.102 l 149.051 49.648 l 152.102
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310.852 37.699 m 334.949 37.699 l S Q
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60 58.25 m 62.75 107.801 l 65.5 145.949 l 68.25 167.301 l 71 178.301 l
73.75 183.648 l 76.5 184.199 l 79.25 181.051 l 82 175.551 l 84.75 168.648
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l 101.25 118.051 l 104 110.75 l 106.75 104 l 109.5 97.75 l 112.25 92.102
l 115 86.898 l 117.801 82.25 l 120.551 78.102 l 123.301 74.398 l 126.051
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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
55.352 l 153.551 54.5 l 156.301 53.75 l 159.051 53.102 l 161.801 52.551
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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73.898 183 3 3 re S Q
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79.551 176.102 3 3 re S Q
q 1 0 0 -1 0 216 cm
95.801 128.148 3 3 re S Q
q 1 0 0 -1 0 216 cm
120.102 75.102 3 3 re S Q
q 1 0 0 -1 0 216 cm
136.301 59.898 3 3 re S Q
q 1 0 0 -1 0 216 cm
168.75 49.801 3 3 re S Q
q 1 0 0 -1 0 216 cm
233.602 46.898 3 3 re S Q
q 1 0 0 -1 0 216 cm
330.898 46.699 3 3 re S Q
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showpage
%%Trailer
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_zoom.pdf}
\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}.
\label{fig:H10}}
\end{figure*}
@ -684,7 +684,7 @@ The performance of each of these four functionals is tested in the following.
\hline
\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-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
& & \tabc{CEEIS\fnm[3]} & \tabc{CEEIS\fnm[3]+$\pbeuegXi$} & \tabc{CEEIS\fnm[3]+$\pbeontXi$} & \tabc{CEEIS\fnm[3]+$\pbeontns$}\\
\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_zoom.pdf}
\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}}
\end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@ -757,10 +757,10 @@ Finally, the reader would have noticed that we did not report the performance of
\begin{figure*}
\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_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.pdf}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf}
\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}}
\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_zoom.pdf}
\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}.
\label{fig:F2}}
\end{figure*}

12
new/O2_avdz/plots/plot.sh
View File

@ -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}/$BASIS"
replot '${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 '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
set terminal pdf enhanced linewidth 4
set output "${OUT}.pdf"
replot
EOF
@ -38,8 +38,8 @@ replot '${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 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
set terminal pdf enhanced linewidth 4
set output "${OUT}.pdf"
replot
EOF
@ -64,8 +64,8 @@ plot '${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 1:4 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/$BASIS"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
set terminal pdf enhanced linewidth 4
set output "${OUT}.pdf"
replot
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 1:4 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"
set terminal eps enhanced linewidth 6
set output "DFT_avdzE_error.eps"
set terminal pdf enhanced linewidth 4
set output "DFT_avdzE_error.pdf"
replot

18
new/O2_avtz/data/data_DFT_avtz
View File

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