[molpro-user] Error in geometry specification

Kirk Peterson kipeters at wsu.edu
Tue Apr 12 16:04:58 BST 2011


can you post what you actually set your variables to? 



On Apr 11, 2011, at 9:57 PM, anirban mandal wrote:

> Hi all,
> I am trying to optimize a Ru3----H2 cluster, where the Ru3 is an equilateral triangle in the xy plane and H2 is along the z axis and collinear with the centroid of Ru3. While optimizing, I am freezing the Ru coordinates, and using cartesian cooordinates for all the atoms. Here is my geometry specification:
> geomtyp=xyz
> geom={nosym;noorient;angstroms;
> 5
> ru3-h2 dft
> H1  a1 b1 c1
> H2  a2 b2 c2
> Ru3 a4 b4 c4
> Ru4 a5 b5 c5
> Ru5 a3 b3 c3
> }
> After I submit the job, I keep getting this strange error in the output file:
> Possible error in geometry specification
>  The centres                      3 RU3 and                      1 H1
>   have ended up at the same place
> Could anyone please tell me why it is doing that. Thanks guys.
> Anirban Mandal
> Department of Chemistry
> Michigan State University
> East Lansing 
> MI-48824
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> Molpro-user at molpro.net
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