2019-11-20 15:52:45 +01:00
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set xrange [:7]
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2020-01-26 16:00:22 +01:00
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set xlabel "Internuclear distance (bohr) "
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set ylabel "Atomization energy (hartree)"
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2020-01-27 14:08:14 +01:00
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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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2020-01-27 14:40:36 +01:00
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set title "O_{2}, aug-cc-pVDZ"
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2020-01-27 14:08:14 +01:00
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plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI"
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replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}"
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replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot"
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replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE"
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replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
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2019-11-23 16:38:36 +01:00
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2020-01-27 14:08:14 +01:00
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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_avdzE_error.pdf"
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2019-11-20 15:52:45 +01:00
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replot
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2020-01-27 14:08:14 +01:00
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