[Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear All,
             Anybody have defined x and z axis such that d orbital come
close to oxygen lob. How can I do that after observing polyhedral data. For
example, I am giving an example of V atom surrounded by oxygen
polyhedral....

Bond: l(V3-O4) =  2.11146(0) Å

   3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   8      O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z




Bond: l(V3-O1) =  2.11146(0) Å

   3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   5      O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z



Bond: l(V3-O2) =  2.01618(0) Å

   3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   6      O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z


Bond: l(V3-O5) =  2.01617(0) Å

   3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   9      O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z



Bond: l(V3-O6) =  2.11146(0) Å

   3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

  10      O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z



Thanks

Wasim
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