[molpro-user] Variable names in XYZ input

[Omololu]

if you define xc and zc, i think this should work but
if you are thinking of optimizing only the coordinates
with variable names then this would not work when
optimizing in cartesian coords, see the manual for
details.

o.

--- Anna Garden <agarden at chemistry.otago.ac.nz> wrote:

> 
> 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
> 


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