<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Anirban,<div><br></div><div>can you post what you actually set your variables to? </div><div><br></div><div>thanks,</div><div><br></div><div>Kirk</div><div><br></div><div><br><div><div>On Apr 11, 2011, at 9:57 PM, anirban mandal wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><div>Hi all,</div>
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<div>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:</div>
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<div>geomtyp=xyz<br>geom={nosym;noorient;angstroms;<br>5<br>ru3-h2 dft<br>H1 a1 b1 c1<br>H2 a2 b2 c2<br>Ru3 a4 b4 c4<br>Ru4 a5 b5 c5<br>Ru5 a3 b3 c3<br>}<br></div>
<div>After I submit the job, I keep getting this strange error in the output file:</div>
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<div>Possible error in geometry specification<br> The centres 3 RU3 and 1 H1<br> have ended up at the same place<br></div>
<div>Could anyone please tell me why it is doing that. Thanks guys.</div>
<div><br><br>Anirban Mandal<br>Department of Chemistry<br>Michigan State University<br>East Lansing <br>MI-48824<br>USA</div></td></tr></tbody></table>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>