2020-01-20 18:37:01 +01:00
|
|
|
set xrange [:5]
|
|
|
|
|
set key bottom
|
2020-01-27 14:08:14 +01:00
|
|
|
set format y "%.3f"
|
|
|
|
|
set format x "%.1f"
|
|
|
|
|
set grid
|
|
|
|
|
set title "aug-cc-pVTZ"
|
2019-11-23 16:38:36 +01:00
|
|
|
|
2020-01-27 14:08:14 +01:00
|
|
|
set xlabel "Internuclear distance (bohr)"
|
2020-01-26 21:22:12 +01:00
|
|
|
set ylabel "Atomization energy (hartree)"
|
2019-11-23 16:38:36 +01:00
|
|
|
|
2020-01-27 14:08:14 +01:00
|
|
|
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"
|
2020-01-20 18:37:01 +01:00
|
|
|
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
|
2020-01-27 14:08:14 +01:00
|
|
|
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" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
|
|
|
|
|
set output "DFT_avtzE_relat.pdf"
|
2019-10-01 19:13:31 +02:00
|
|
|
replot
|
|
|
|
|
|
2020-01-27 14:08:14 +01:00
|
|
|
|
