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<P><FONT SIZE=2>Hi,<BR>
<BR>
Sorry for asking such a basic question but how do I use variable names in XYZ-input? I have tried several things but none seem to be recognised.<BR>
Here is an example of the type of input I am wanting.geomtyp=xyz<BR>
geomtyp=xyz<BR>
geometry={angstrom;<BR>
15<BR>
2D contour map for acetylacetone <BR>
H xc 0.000000000 zc <BR>
H 0.000000000 0.000000000 -3.610580332<BR>
H -4.649596767 0.000000000 -3.518353304<BR>
H 4.649596767 0.000000000 -3.518353304<BR>
H -5.871419166 -1.658773041 -0.864709035<BR>
H -5.871419166 1.658773041 -0.864709035<BR>
H 5.871419166 1.658773041 -0.864709035<BR>
H 5.871419166 -1.658773041 -0.864709035<BR>
O -2.235707901 0.000000000 2.213033284<BR>
O 2.235707901 0.000000000 2.213033284<BR>
C -2.270936728 0.000000000 -0.211754549<BR>
C 2.270936728 0.000000000 -0.211754549<BR>
C 0.000000000 0.000000000 -1.574410410<BR>
C -4.805450485 0.000000000 -1.469027195<BR>
C 4.805450485 0.000000000 -1.469027195<BR>
<BR>
}<BR>
<BR>
Thanks,<BR>
<BR>
Anna</FONT>
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