[molpro-user] Error in geometry specification

anirban mandal anirbanmandal2002 at yahoo.co.in
Tue Apr 12 05:57:18 BST 2011

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:
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 
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