22 lines
852 B
Gnuplot
22 lines
852 B
Gnuplot
set xrange [:5]
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set key bottom
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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 "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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plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI"
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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"
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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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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 output "DFT_avtzE_relat.pdf"
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replot
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