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19.7 Tables and Plotting

The results of the previous calculation can be printed in form of a table and plotted using the freely available plotting program XMGRACE. Appending the previous input by

{table,rhcl,ecas,emrci,emrda   !print a table
plot,file='hcl.plot'          !generate an xmgrace plot file
Title,Results for HCl}        !title of table

prints the following table

 Results for HCl

   RHCL        ECAS           EMRCI          EMRDA
    1.6   -459.8049671   -459.9476516   -459.9549021
    1.8   -459.9690821   -460.1118784   -460.1192275
    2.0   -460.0545599   -460.1972494   -460.2046870
    2.2   -460.0940081   -460.2362450   -460.2437423
    2.3   -460.1028655   -460.2447475   -460.2522596
    2.4   -460.1067696   -460.2482178   -460.2557336
    2.5   -460.1069614   -460.2479059   -460.2554148
    2.7   -460.0998440   -460.2396165   -460.2470838
    3.0   -460.0793517   -460.2171250   -460.2244794
    3.5   -460.0401054   -460.1744682   -460.1815696
    4.0   -460.0085291   -460.1399223   -460.1467670
    5.0   -459.9768057   -460.1047967   -460.1113263
    6.0   -459.9685139   -460.0955779   -460.1020174
    7.0   -459.9668469   -460.0937046   -460.1001220

Subsequent execution of

xmgrace hcl.plot

yields the following plot

\includegraphics[width=71.289mm,angle=0]{hcl}



molpro@molpro.net 2017-12-16