<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Anirban,<div><br></div><div>try putting your geometry variable definitions above your geometry block. This then works for me. If this still</div><div>doesn't work for you, please upgrade to the newest version since by your geometry block I can tell you must</div><div>be using something before 2010.1 (things like nosym are no longer allowed inside the geometry statement).</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br></div><div><br><div><div>On Apr 12, 2011, at 10:02 AM, 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 Kirk,</div>
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<div>Here are the values of the variables:</div>
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<div>a1=0.00<br>b1=0.00<br>c1=4.71<br>a2=0.00<br>b2=0.00<br>c2=3.97<br>a3=1.40<br>b3=0.00<br>c3=0.00<br>a4=-0.70<br>b4=1.20<br>c4=0.00<br>a5=-0.70<br>b5=-1.20<br>c5=0.00</div>
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<div>Thanks.</div>
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<div>Anirban.<br><br>Anirban Mandal<br>Department of Chemistry<br>Michigan State University<br>East Lansing<br>MI48824<br>USA<br><br>--- On <b>Tue, 12/4/11, Kirk Peterson <i><<a href="mailto:kipeters@wsu.edu">kipeters@wsu.edu</a>></i></b> wrote:<br></div>
<blockquote style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><br>From: Kirk Peterson <<a href="mailto:kipeters@wsu.edu">kipeters@wsu.edu</a>><br>Subject: Re: [molpro-user] Error in geometry specification<br>To: "anirban mandal" <<a href="mailto:anirbanmandal2002@yahoo.co.in">anirbanmandal2002@yahoo.co.in</a>><br>Cc: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>Date: Tuesday, 12 April, 2011, 7:04 AM<br><br>
<div id="yiv674413920">Anirban,
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<div>can you post what you actually set your variables to? </div>
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<div>thanks,</div>
<div><br></div>
<div>Kirk</div>
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<div>On Apr 11, 2011, at 9:57 PM, anirban mandal wrote:</div><br class="yiv674413920Apple-interchange-newline">
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<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>
<div> </div>
<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="http://in.mc1373.mail.yahoo.com/mc/compose?to=Molpro-user@molpro.net" rel="nofollow" target="_blank" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></blockquote></div><br></div></div></blockquote></td></tr></tbody></table></blockquote></div><br></div></body></html>