Update figures and captions
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@ -626,7 +626,7 @@ The performance of each of these functionals is tested in the following. Note th
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\includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat.pdf}
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\includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf}
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\caption{
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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 as ``vtz''), and cc-pVQZ (bottom, labelled as ``vqz'') basis sets.
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Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using various basis sets : a,b) cc-pVDZ, c,d) cc-pVTZ and e,f) cc-pVQZ.
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The MRCI+Q energies and the estimated exact energies have been extracted from Ref.~\onlinecite{h10_prx}.
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% \alert{The reported energy is divided by the number of atoms in the chain.}
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\label{fig:H10}}
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@ -715,7 +715,7 @@ It should be stressed that the computational cost of the basis-set correction (s
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\includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat.pdf}
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\includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf}
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\caption{
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Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled as ``avdz'') and aug-cc-pVTZ (bottom, labelled as ``avtz'') basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
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Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
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\label{fig:N2}}
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\end{figure*}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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@ -755,7 +755,8 @@ Analyzing more carefully the performance of the different types of approximate f
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\includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf}
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\includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf}
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\caption{
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Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled as ``avdz'') and aug-cc-pVTZ (bottom, labelled as ``avtz'') basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
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Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets.
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The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
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\label{fig:O2}}
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\end{figure*}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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@ -781,7 +782,8 @@ Analyzing more carefully the performance of the different types of approximate f
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\includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat.pdf}
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\includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf}
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\caption{
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Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled as ``avdz''), aug-cc-pVTZ (bottom, labelled as ``avtz'') basis sets.
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Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets.
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The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
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The estimated exact energies are based on a fit of the non-relativistic valence-only CEEIS data extracted from Ref.~\onlinecite{BytNagGorRue-JCP-07}.
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\label{fig:F2}}
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\end{figure*}
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@ -16,7 +16,10 @@ set key bottom
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "F_{2}, $BASIS2"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "a) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -28,7 +31,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced\
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font "Times" \
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font "Times,16" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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@ -43,11 +46,14 @@ if [[ $METHOD == "DFT" ]]; then
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OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
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cat << EOF > pouet_relat.gp
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set xrange [2.5:3.5]
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set key bottom right
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set key at 3.1, -0.022
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set format y "%.3f"
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set format x "%.1f"
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set grid
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set title "F_{2}, $BASIS2"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "b) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -62,7 +68,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced\
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font "Times" \
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font "Times,16" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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@ -3,7 +3,10 @@ set key bottom
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "F_{2}, aug-cc-pVDZ"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "a) F_{2}, aug-cc-pVDZ"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -14,7 +17,7 @@ replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p
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replot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
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replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
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set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
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set output "DFT_avdzE_relat.pdf"
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replot
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@ -15,8 +15,10 @@ set xrange [:5]
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set key bottom
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "F_{2}, $BASIS2"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "c) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -28,7 +30,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced\
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font "Times" \
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font "Times,16" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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@ -43,11 +45,13 @@ if [[ $METHOD == "DFT" ]]; then
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OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
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cat << EOF > pouet_relat.gp
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set xrange [2.5:3.5]
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set key bottom right
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set key at 3.1, -0.022
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set format y "%.3f"
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set format x "%.1f"
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set grid
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set title "F_{2}, $BASIS2"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "d) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -62,7 +66,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced\
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font "Times" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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@ -87,7 +91,6 @@ set ylabel "Atomization energy (hartree)"
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set format y "%.3f"
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set format x "%.1f"
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set grid
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set title "F_{2}, $BASIS2"
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot"
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@ -2,8 +2,10 @@ set xrange [:5]
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set key bottom
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "F_{2}, aug-cc-pVTZ"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "c) F_{2}, aug-cc-pVTZ"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -14,7 +16,7 @@ replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p
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replot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
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||||
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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||||
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set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
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set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
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set output "DFT_avtzE_relat.pdf"
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replot
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@ -1,787 +0,0 @@
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|
||||
q 1 0 0 1 0 0 cm
|
||||
295.648 62.449 m 301.648 68.449 l S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
295.648 68.449 m 301.648 62.449 l S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
342.148 40 m 348.148 46 l S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
342.148 46 m 348.148 40 l S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
317.352 152.949 m 323.352 158.949 l S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
317.352 158.949 m 323.352 152.949 l S Q
|
||||
0 g
|
||||
q 1 0 0 1 0 0 cm
|
||||
63.301 9.852 m 64.301 17.25 l 67.352 37.449 l 70.398 55.102 l 73.5 70.551
|
||||
l 76.551 83.949 l 79.602 95.602 l 82.648 105.75 l 85.699 114.75 l 88.75
|
||||
122.75 l 91.801 130.051 l 94.852 136.699 l 97.898 142.75 l 100.949 148.25
|
||||
l 104 153.102 l 107.051 157.398 l 110.102 161.148 l 113.148 164.352 l 116.199
|
||||
167 l 119.25 169.148 l 122.301 170.898 l 125.352 172.148 l 128.398 173.102
|
||||
l 131.449 173.648 l 134.551 173.949 l 137.602 173.949 l 140.648 173.75
|
||||
l 143.699 173.301 l 146.75 172.699 l 149.801 171.852 l 152.852 170.898 l
|
||||
155.898 169.75 l 158.949 168.449 l 162 167 l 165.051 165.449 l 168.102
|
||||
163.801 l 171.148 162.051 l 174.199 160.148 l 177.25 158.199 l 180.301 156.199
|
||||
l 183.352 154.051 l 186.398 151.898 l 189.449 149.648 l 192.5 147.352 l
|
||||
195.602 145.051 l 198.648 142.699 l 201.699 140.301 l 204.75 137.852 l
|
||||
207.801 135.449 l 210.852 133 l 213.898 130.551 l 216.949 128.148 l 226.102
|
||||
120.801 l 229.148 118.352 l 232.199 115.949 l 235.25 113.5 l 238.301 111.102
|
||||
l 241.352 108.699 l 244.398 106.352 l 247.449 103.949 l 250.5 101.648 l
|
||||
253.551 99.301 l 256.648 97 l 262.75 92.5 l 268.852 88.102 l 271.898 85.949
|
||||
l 274.949 83.852 l 281.051 79.75 l 284.102 77.75 l 287.148 75.801 l 290.199
|
||||
73.852 l 296.301 70.148 l 299.352 68.398 l 302.398 66.648 l 305.449 64.949
|
||||
l 308.5 63.352 l 311.551 61.699 l 314.602 60.148 l 317.699 58.602 l 320.75
|
||||
57.102 l 323.801 55.648 l 326.852 54.148 l 329.898 52.699 l 332.949 51.301
|
||||
l 336 49.898 l 342.102 47.102 l 345.148 45.699 l S Q
|
||||
BT
|
||||
9.333008 0 0 -9.333008 176.823486 170.313086 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(\(MR)50(CI+Q\)+SU-PBE-)-28(OT/vdz)]TJ
|
||||
ET
|
||||
q 1 0 0 1 0 0 cm
|
||||
63.199 32 m 66.199 27 l 69.199 32 l h
|
||||
63.199 32 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
86.449 126.449 m 89.449 121.449 l 92.449 126.449 l h
|
||||
86.449 126.449 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
109.699 165.898 m 112.699 160.898 l 115.699 165.898 l h
|
||||
109.699 165.898 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
132.949 176 m 135.949 171 l 138.949 176 l h
|
||||
132.949 176 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
156.199 170.352 m 159.199 165.352 l 162.199 170.352 l h
|
||||
156.199 170.352 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
202.648 139.102 m 205.648 134.102 l 208.648 139.102 l h
|
||||
202.648 139.102 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
249.148 102.352 m 252.148 97.352 l 255.148 102.352 l h
|
||||
249.148 102.352 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
295.648 70.801 m 298.648 65.801 l 301.648 70.801 l h
|
||||
295.648 70.801 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
342.148 47.699 m 345.148 42.699 l 348.148 47.699 l h
|
||||
342.148 47.699 m S Q
|
||||
q 1 0 0 1 0 0 cm
|
||||
317.352 168.801 m 320.352 163.801 l 323.352 168.801 l h
|
||||
317.352 168.801 m S Q
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
q 1 0 0 1 0 0 cm
|
||||
60.398 9.852 m 61.25 16 l 64.301 36.398 l 67.352 54.648 l 70.398 70.699
|
||||
l 73.5 84.699 l 76.551 96.949 l 79.602 107.648 l 82.648 116.949 l 85.699
|
||||
125.199 l 88.75 132.5 l 91.801 139.199 l 94.852 145.25 l 97.898 150.75
|
||||
l 100.949 155.648 l 104 160.051 l 107.051 163.852 l 110.102 167.199 l 113.148
|
||||
170 l 116.199 172.301 l 119.25 174.199 l 122.301 175.648 l 125.352 176.75
|
||||
l 128.398 177.449 l 131.449 177.898 l 134.551 178 l 137.602 177.949 l 140.648
|
||||
177.602 l 143.699 177.102 l 146.75 176.398 l 149.801 175.5 l 152.852 174.449
|
||||
l 155.898 173.25 l 158.949 171.949 l 162 170.5 l 165.051 168.949 l 168.102
|
||||
167.25 l 171.148 165.5 l 174.199 163.648 l 177.25 161.699 l 180.301 159.699
|
||||
l 183.352 157.602 l 186.398 155.449 l 189.449 153.25 l 192.5 151 l 195.602
|
||||
148.699 l 198.648 146.398 l 201.699 144.051 l 204.75 141.648 l 207.801
|
||||
139.301 l 210.852 136.898 l 213.898 134.5 l 216.949 132.102 l 220 129.699
|
||||
l 223.051 127.25 l 226.102 124.852 l 229.148 122.449 l 232.199 120.051
|
||||
l 235.25 117.699 l 238.301 115.301 l 241.352 112.949 l 244.398 110.602 l
|
||||
247.449 108.25 l 253.551 103.648 l 256.648 101.352 l 262.75 96.852 l 265.801
|
||||
94.648 l 268.852 92.5 l 271.898 90.352 l 278 86.148 l 281.051 84.102 l
|
||||
284.102 82.102 l 287.148 80.102 l 290.199 78.199 l 293.25 76.301 l 296.301
|
||||
74.449 l 299.352 72.602 l 302.398 70.852 l 305.449 69.102 l 308.5 67.449
|
||||
l 311.551 65.801 l 314.602 64.148 l 317.699 62.551 l 323.801 59.449 l 326.852
|
||||
57.949 l 329.898 56.449 l 332.949 54.949 l 336 53.5 l 339.051 52 l 342.102
|
||||
50.551 l 345.148 49.102 l S Q
|
||||
0 g
|
||||
BT
|
||||
9.333008 0 0 -9.333008 274.719922 181.163086 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact)Tj
|
||||
ET
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
69.199 47.898 m 69.199 51.898 63.199 51.898 63.199 47.898 c 63.199 43.898
|
||||
69.199 43.898 69.199 47.898 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
69.199 47.898 m 69.199 51.898 63.199 51.898 63.199 47.898 c 63.199 43.898
|
||||
69.199 43.898 69.199 47.898 c S Q
|
||||
92.449 134.102 m 92.449 138.102 86.449 138.102 86.449 134.102 c 86.449
|
||||
130.102 92.449 130.102 92.449 134.102 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
92.449 134.102 m 92.449 138.102 86.449 138.102 86.449 134.102 c 86.449
|
||||
130.102 92.449 130.102 92.449 134.102 c S Q
|
||||
115.699 169.602 m 115.699 173.602 109.699 173.602 109.699 169.602 c 109.699
|
||||
165.602 115.699 165.602 115.699 169.602 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
115.699 169.602 m 115.699 173.602 109.699 173.602 109.699 169.602 c 109.699
|
||||
165.602 115.699 165.602 115.699 169.602 c S Q
|
||||
138.949 178 m 138.949 182 132.949 182 132.949 178 c 132.949 174 138.949
|
||||
174 138.949 178 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
138.949 178 m 138.949 182 132.949 182 132.949 178 c 132.949 174 138.949
|
||||
174 138.949 178 c S Q
|
||||
162.199 171.852 m 162.199 175.852 156.199 175.852 156.199 171.852 c 156.199
|
||||
167.852 162.199 167.852 162.199 171.852 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
162.199 171.852 m 162.199 175.852 156.199 175.852 156.199 171.852 c 156.199
|
||||
167.852 162.199 167.852 162.199 171.852 c S Q
|
||||
208.648 140.949 m 208.648 144.949 202.648 144.949 202.648 140.949 c 202.648
|
||||
136.949 208.648 136.949 208.648 140.949 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
208.648 140.949 m 208.648 144.949 202.648 144.949 202.648 140.949 c 202.648
|
||||
136.949 208.648 136.949 208.648 140.949 c S Q
|
||||
255.148 104.699 m 255.148 108.699 249.148 108.699 249.148 104.699 c 249.148
|
||||
100.699 255.148 100.699 255.148 104.699 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
255.148 104.699 m 255.148 108.699 249.148 108.699 249.148 104.699 c 249.148
|
||||
100.699 255.148 100.699 255.148 104.699 c S Q
|
||||
301.648 73.051 m 301.648 77.051 295.648 77.051 295.648 73.051 c 295.648
|
||||
69.051 301.648 69.051 301.648 73.051 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
301.648 73.051 m 301.648 77.051 295.648 77.051 295.648 73.051 c 295.648
|
||||
69.051 301.648 69.051 301.648 73.051 c S Q
|
||||
348.148 49.102 m 348.148 53.102 342.148 53.102 342.148 49.102 c 342.148
|
||||
45.102 348.148 45.102 348.148 49.102 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
348.148 49.102 m 348.148 53.102 342.148 53.102 342.148 49.102 c 342.148
|
||||
45.102 348.148 45.102 348.148 49.102 c S Q
|
||||
323.352 177.648 m 323.352 181.648 317.352 181.648 317.352 177.648 c 317.352
|
||||
173.648 323.352 173.648 323.352 177.648 c f
|
||||
q 1 0 0 1 0 0 cm
|
||||
323.352 177.648 m 323.352 181.648 317.352 181.648 317.352 177.648 c 317.352
|
||||
173.648 323.352 173.648 323.352 177.648 c S Q
|
||||
0 g
|
||||
q 1 0 0 1 0 0 cm
|
||||
42.949 9.852 302.199 176.898 re S Q
|
||||
Q Q
|
||||
showpage
|
||||
%%Trailer
|
||||
end
|
||||
%%EOF
|
||||
File diff suppressed because it is too large
Load Diff
@ -12,11 +12,13 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
cat << EOF > pouet.gp
|
||||
set yrange [:0]
|
||||
set xrange [:3.6]
|
||||
set key bottom right
|
||||
set key at 3.1, -0.05
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, $BASIS2"
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "a) H_{10}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -28,7 +30,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -49,7 +51,11 @@ set key top center
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "b) H_{10}, $BASIS2"
|
||||
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -66,21 +72,18 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
replot
|
||||
|
||||
set terminal eps linewidth 6
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
fi
|
||||
|
||||
gnuplot pouet.gp
|
||||
exit 0
|
||||
|
||||
TYPE=error
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
@ -102,7 +105,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4
|
||||
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
@ -1,17 +1,31 @@
|
||||
|
||||
set xrange [:3.6]
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
set xrange [1.5:2.4]
|
||||
set yrange [:-0.495]
|
||||
#set yrange [-0.38:-0.2]
|
||||
set key top center
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, cc-pVDZ"
|
||||
|
||||
plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
|
||||
replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
|
||||
replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "b) H_{10}, cc-pVDZ"
|
||||
|
||||
|
||||
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_vdzE_error.pdf"
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
|
||||
|
||||
plot 'data_DFT_vdzE_relat' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
|
||||
replot 'data_DFT_vdzE_relat' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
|
||||
replot 'data_DFT_vdzE_relat' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
|
||||
replot 'data_DFT_vdzE_relat' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
|
||||
replot 'data_DFT_vdzE_relat' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
|
||||
replot 'data_DFT_vdzE_relat' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
|
||||
replot 'data_DFT_vdzE_relat' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
|
||||
replot 'data_DFT_vdzE_relat' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
replot 'data_DFT_vdzE_relat' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_vdzE_relat_zoom.pdf"
|
||||
replot
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -12,11 +12,15 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
cat << EOF > pouet.gp
|
||||
set yrange [:0]
|
||||
set xrange [:3.6]
|
||||
set key bottom right
|
||||
set key at 3.1, -0.05
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "e) H_{10}, $BASIS2"
|
||||
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -28,7 +32,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -49,7 +53,10 @@ set key top center
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "f) H_{10}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -66,7 +73,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -102,7 +109,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4
|
||||
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
@ -12,6 +12,6 @@ replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:
|
||||
replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
|
||||
|
||||
|
||||
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_vqzE_error.pdf"
|
||||
replot
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -12,16 +12,17 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
cat << EOF > pouet.gp
|
||||
set yrange [:0]
|
||||
set xrange [:3.6]
|
||||
set key bottom right
|
||||
set key at 3.1, -0.05
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "c) H_{10}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
set key font ",15"
|
||||
set key spacing "1,8"
|
||||
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
|
||||
@ -30,7 +31,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -46,12 +47,14 @@ OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [1.5:2.4]
|
||||
set yrange [:-0.495]
|
||||
#set yrange [-0.38:-0.2]
|
||||
set key top center
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "d) H_{10}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -68,7 +71,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -83,6 +86,7 @@ EOF
|
||||
fi
|
||||
|
||||
gnuplot pouet.gp
|
||||
exit 0
|
||||
|
||||
TYPE=error
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
@ -104,7 +108,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4
|
||||
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
@ -1,17 +1,33 @@
|
||||
|
||||
set xrange [:3.6]
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
set xrange [1.5:2.4]
|
||||
set yrange [:-0.495]
|
||||
set key top center
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "H_{10}, cc-pVTZ"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "d) H_{10}, cc-pVTZ"
|
||||
|
||||
plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
|
||||
replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
|
||||
replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
|
||||
|
||||
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_vtzE_error.pdf"
|
||||
plot 'data_DFT_vtzE_relat' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
|
||||
replot 'data_DFT_vtzE_relat' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
|
||||
replot 'data_DFT_vtzE_relat' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
|
||||
replot 'data_DFT_vtzE_relat' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
|
||||
replot 'data_DFT_vtzE_relat' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
|
||||
replot 'data_DFT_vtzE_relat' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
|
||||
replot 'data_DFT_vtzE_relat' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
|
||||
replot 'data_DFT_vtzE_relat' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
replot 'data_DFT_vtzE_relat' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_vtzE_relat_zoom.pdf"
|
||||
replot
|
||||
|
||||
set terminal eps linewidth 6
|
||||
set output "DFT_vtzE_relat_zoom.eps"
|
||||
replot
|
||||
|
||||
|
||||
@ -16,7 +16,10 @@ set key bottom
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "N_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "a) N_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -28,7 +31,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -47,7 +50,10 @@ set key top right
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "N_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "b) N_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -64,7 +70,7 @@ replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 p
|
||||
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -97,7 +103,7 @@ replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
@ -13,7 +13,7 @@ replot '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 notitle
|
||||
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
|
||||
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_avdzE_error.pdf"
|
||||
replot
|
||||
|
||||
|
||||
@ -16,7 +16,10 @@ set key bottom
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "N_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "c) N_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -28,7 +31,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -48,7 +51,10 @@ set key top right
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "N_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "d) N_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -65,7 +71,7 @@ replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 p
|
||||
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -88,7 +94,10 @@ set ylabel "Atomization energy (hartree)"
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "N_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.035, 0.035 front "c) N_{2}, $BASIS2"
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot"
|
||||
@ -98,7 +107,7 @@ replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
@ -4,7 +4,10 @@ set ylabel "Atomization energy (hartree)"
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "N_{2}, aug-cc-pVTZ"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.035, 0.035 front "c) N_{2}, aug-cc-pVTZ"
|
||||
plot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI"
|
||||
replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}"
|
||||
replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot"
|
||||
@ -13,7 +16,7 @@ replot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1
|
||||
replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
|
||||
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
||||
set output "DFT_avtzE_error.pdf"
|
||||
replot
|
||||
|
||||
|
||||
@ -15,7 +15,11 @@ set key bottom
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "O_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "a) O_{2}, $BASIS2"
|
||||
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -27,7 +31,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -46,7 +50,10 @@ set key top right
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "O_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "b) O_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -61,7 +68,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
@ -15,7 +15,10 @@ set key bottom
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "O_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "c) O_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -27,7 +30,7 @@ replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -46,7 +49,10 @@ set key top right
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "O_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.01, 0.03 front "d) O_{2}, $BASIS2"
|
||||
|
||||
set xlabel "Internuclear distance (bohr)"
|
||||
set ylabel "Atomization energy (hartree)"
|
||||
@ -61,7 +67,7 @@ replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 p
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
@ -85,7 +91,10 @@ set ylabel "Atomization energy (hartree)"
|
||||
set format y "%.2f"
|
||||
set format x "%.1f"
|
||||
set grid
|
||||
set title "O_{2}, $BASIS2"
|
||||
set style textbox opaque noborder
|
||||
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
||||
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
||||
set label 1 at screen 0.035, 0.035 front "b) O_{2}, $BASIS2"
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot"
|
||||
@ -94,7 +103,7 @@ replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
|
||||
|
||||
set terminal pdf enhanced\
|
||||
font "Times" \
|
||||
font "Times,16" \
|
||||
solid dashlength 1.0 linewidth 2. rounded \
|
||||
size 4.0in, 3.0in
|
||||
set output "${OUT}.pdf"
|
||||
|
||||
Loading…
Reference in New Issue
Block a user