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b/Manuscript/srDFT_SC.tex @@ -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*} diff --git a/new/O2_avdz/plots/plot.sh b/new/O2_avdz/plots/plot.sh index 1fd8503..39c3cd1 100755 --- a/new/O2_avdz/plots/plot.sh +++ b/new/O2_avdz/plots/plot.sh @@ -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 diff --git a/new/O2_avdz/plots/pouet.gp b/new/O2_avdz/plots/pouet.gp index f9b9179..130e0a2 100644 --- a/new/O2_avdz/plots/pouet.gp +++ b/new/O2_avdz/plots/pouet.gp @@ -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 diff --git a/new/O2_avtz/data/data_DFT_avtz b/new/O2_avtz/data/data_DFT_avtz index 03cbf24..254c07f 100644 --- a/new/O2_avtz/data/data_DFT_avtz +++ b/new/O2_avtz/data/data_DFT_avtz @@ -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