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

[Wasim Raja Mondal]

Dear All,
           how to take h,k,l for arbitrary direction for defining x and z
axis in distorted structure as given in my previous mail. If anybody has
experience in doing calculation such distorted structure,  please let me
know.

Regards
Wasim

On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja Mondal <wasimr.mondal at gmail.com>
wrote:

> 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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