18 lines
805 B
Gnuplot
18 lines
805 B
Gnuplot
set xrange [2.5:3.5]
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set key left
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set xlabel "Internuclear distance (bohr) "
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set ylabel "Atomization energy (hartree)"
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set key font ",15"
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set key spacing "1,8"
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plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz"
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replot 'E_relat_dft' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE-UEG/avdz"
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replot 'E_relat_dft' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBE-OT/avdz"
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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 title "FCI+SU-PBE-OT/avdz"
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replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
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set terminal eps enhanced linewidth 4
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set output "DFT_avdzE_relat_zoom.eps"
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replot
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