18 lines
651 B
Gnuplot
18 lines
651 B
Gnuplot
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set xrange [:3.6]
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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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 "H_{10}, cc-pVQZ"
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plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
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replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
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replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
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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_vqzE_error.pdf"
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replot
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