25 lines
1.0 KiB
Gnuplot
25 lines
1.0 KiB
Gnuplot
set xrange [:5]
|
|
set key bottom
|
|
set format y "%.2f"
|
|
set format x "%.1f"
|
|
set grid
|
|
set style textbox opaque noborder
|
|
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
|
|
set grid xtics mxtics ytics mytics back ls 12, ls 12
|
|
#set label 1 at screen 0.01, 0.03 front "a) F_{2}, aug-cc-pVDZ"
|
|
|
|
set xlabel "Internuclear distance (bohr)"
|
|
set ylabel "Atomization energy (hartree)"
|
|
|
|
plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI"
|
|
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"
|
|
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
|
|
replot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
|
|
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
|
|
|
|
set terminal pdf enhanced font "Times,16" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
|
set output "DFT_avdzE_relat.pdf"
|
|
replot
|
|
|
|
|