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H10 OK

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This commit is contained in:
Anthony Scemama 2020-01-27 14:20:58 +01:00
parent 4be360fd60
commit 50b2984b97
10 changed files with 2547 additions and 1587 deletions
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2
new/F2_avdz/plots/plot.sh
View File

@ -82,7 +82,7 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set format y "%.3f"
set format x "%.1f"

1280
new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps
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File diff suppressed because it is too large Load Diff

81
new/H10_vdz/plots/plot.sh
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@ -1,6 +1,8 @@
#!/bin/bash
WF=FCI
BASIS=vdz
BASIS2=cc-pVDZ
METHOD=DFT
TYPE=relat
@ -11,43 +13,65 @@ cat << EOF > pouet.gp
set yrange [:0]
set xrange [:3.6]
set key bottom right
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps linewidth 6
set output "${OUT}.eps"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
set xrange [1.5:2.4]
set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2]
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${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" \
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
@ -64,18 +88,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xlabel "Internuclear distance (bohr) "
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS"
set terminal eps linewidth 6
set output "${OUT}.eps"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp

22
new/H10_vdz/plots/pouet.gp
View File

@ -1,13 +1,17 @@
set xlabel "Internuclear distance (bohr) "
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set format y "%.2f"
set format x "%.1f"
set grid
set title "cc-pVDZ"
plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vdz"
replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vdz"
replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vdz"
set terminal eps linewidth 6
set output "DFT_vdzE_error.eps"
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 terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
set output "DFT_vdzE_error.pdf"
replot

1263
new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps
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81
new/H10_vqz/plots/plot.sh
View File

@ -1,6 +1,8 @@
#!/bin/bash
WF=FCI
BASIS=vqz
BASIS2=cc-pVQZ
METHOD=DFT
TYPE=relat
@ -11,43 +13,65 @@ cat << EOF > pouet.gp
set yrange [:0]
set xrange [:3.6]
set key bottom right
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps linewidth 6
set output "${OUT}.eps"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
set xrange [1.5:2.4]
set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2]
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${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" \
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
@ -64,18 +88,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xlabel "Internuclear distance (bohr) "
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS"
set terminal eps linewidth 6
set output "${OUT}.eps"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp

22
new/H10_vqz/plots/pouet.gp
View File

@ -1,13 +1,17 @@
set xlabel "Internuclear distance (bohr) "
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set format y "%.2f"
set format x "%.1f"
set grid
set title "cc-pVQZ"
plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vqz"
replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vqz"
replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vqz"
set terminal eps linewidth 6
set output "DFT_vqzE_error.eps"
plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
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 output "DFT_vqzE_error.pdf"
replot

1282
new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps
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File diff suppressed because it is too large Load Diff

79
new/H10_vtz/plots/plot.sh
View File

@ -1,6 +1,8 @@
#!/bin/bash
WF=FCI
BASIS=vtz
BASIS2=cc-pVTZ
METHOD=DFT
TYPE=relat
@ -11,43 +13,67 @@ cat << EOF > pouet.gp
set yrange [:0]
set xrange [:3.6]
set key bottom right
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps linewidth 6
set output "${OUT}.eps"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
set xrange [1.5:2.4]
set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2]
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) "
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${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" \
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
@ -64,18 +90,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xlabel "Internuclear distance (bohr) "
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS"
set terminal eps linewidth 6
set output "${OUT}.eps"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp

22
new/H10_vtz/plots/pouet.gp
View File

@ -1,13 +1,17 @@
set xlabel "Internuclear distance (bohr) "
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set format y "%.2f"
set format x "%.1f"
set grid
set title "cc-pVTZ"
plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vtz"
replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vtz"
replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vtz"
set terminal eps linewidth 6
set output "DFT_vtzE_error.eps"
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 terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
set output "DFT_vtzE_error.pdf"
replot