[molpro-user] Variable names in XYZ input

[Anna Garden]

Hi,

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.
Here is an example of the type of input I am wanting.geomtyp=xyz
geomtyp=xyz
geometry={angstrom;
15
2D contour map for acetylacetone  
  H           xc             0.000000000    zc    
  H           0.000000000    0.000000000   -3.610580332
  H          -4.649596767    0.000000000   -3.518353304
  H           4.649596767    0.000000000   -3.518353304
  H          -5.871419166   -1.658773041   -0.864709035
  H          -5.871419166    1.658773041   -0.864709035
  H           5.871419166    1.658773041   -0.864709035
  H           5.871419166   -1.658773041   -0.864709035
  O          -2.235707901    0.000000000    2.213033284
  O           2.235707901    0.000000000    2.213033284
  C          -2.270936728    0.000000000   -0.211754549
  C           2.270936728    0.000000000   -0.211754549
  C           0.000000000    0.000000000   -1.574410410
  C          -4.805450485    0.000000000   -1.469027195
  C           4.805450485    0.000000000   -1.469027195

}

Thanks,

Anna
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20060311/a8151f18/attachment.html>