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16.7 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 2012-02-11