srDFT_SC/new/O2_avdz/plots/pouet.gp
2020-01-27 14:43:15 +01:00

20 lines
1021 B
Gnuplot

set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set format y "%.2f"
set format x "%.1f"
set grid
set title "O_{2}, aug-cc-pVDZ"
plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI"
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}"
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"
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"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
set output "DFT_avdzE_error.pdf"
replot