<html><head><base href="x-msg://6/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">QCISD(T) is for closed-shell only. Use RCCSD(T) or UCCSD(T) for open-shell, but of course analytical gradients are not currently available for those methods.<div><br></div><div>-Kirk</div><div><br><div><div>On Nov 24, 2009, at 12:38 PM, Yang, Shengfu F. (Dr.) wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div ocsi="x"><div dir="ltr"><font face="Tahoma" color="#000000" size="2">Dear All,</font></div><div dir="ltr"><font face="tahoma" size="2"></font> </div><div dir="ltr"><font face="Tahoma" color="#000000" size="2">I have tried with RQCISD(t) before. The program collapsed immidiately after the starting point. I guess MOLPRO does not allow rqcisd calculation. Is this true?</font></div><div dir="ltr"><font face="tahoma" size="2"></font> </div><div dir="ltr"><font face="tahoma" size="2">Cheers,</font></div><div dir="ltr"><font face="tahoma" size="2"></font> </div><div dir="ltr"><font face="tahoma" size="2">Shengfu</font></div><div><div><font face="Tahoma" size="2">-------------------------</font></div><div><font face="Tahoma" size="2">Dr. Shengfu YANG<br>Department of Chemistry<br>University of Leicester<br>Leicester LE1 7RH<br>UK<br>Tel: +44-116 252 2127<br>Fax: +44-116 252 3789<br>-------------------------<br></font></div><font face="Tahoma" size="2"></font></div><div id="divRpF72124" style="direction: ltr; "><hr tabindex="-1"><font face="Tahoma" size="2"><b>From:</b><span class="Apple-converted-space"> </span><a href="mailto:molpro-user-bounces@molpro.net">molpro-user-bounces@molpro.net</a><span class="Apple-converted-space"> </span>[molpro-user-bounces@molpro.net] On Behalf Of<span class="Apple-converted-space"> </span><a href="mailto:eurisco1@pochta.ru">eurisco1@pochta.ru</a><span class="Apple-converted-space"> </span>[eurisco1@pochta.ru]<br><b>Sent:</b><span class="Apple-converted-space"> </span>24 November 2009 15:27<br><b>To:</b><span class="Apple-converted-space"> </span><a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br><b>Subject:</b><span class="Apple-converted-space"> </span>[molpro-user] qcisd(t): analytical gradients for geom. optimization<br></font><br></div><div></div><div>Dear Molpro Users and Developers,<br><br>Would you allow me to address to you necessary questions:<br><br>In the Molpro manual states that analytical gradients are available for qcisd(t). I have tested simple input<span class="Apple-converted-space"> </span><br><br>! $Revision: 2008.1<span class="Apple-converted-space"> </span><br><br>***,h2o !A title<br><br>memory,150,m<br><br>r=2.5,theta=120<br><br>geometry={o;<br><br>h1,O,r;<br><br>h2,O,r,H1,theta<br><br>}<span class="Apple-converted-space"> </span><br><br>basis=vdz<span class="Apple-converted-space"> </span><br>rhf<br>rqcisd(t)<span class="Apple-converted-space"> </span><br>optg<br>---<br><br>but I have observed only messages about numerical calculations of gradients<br>Numerical gradient completed. CPU-time: 0.75 sec, Elapsed: 2.50 sec<br>What is wrong in my input? Are analytical gradients available for geometry optimizations if qcisd(t) method is used for calculation of energy?<br><br>Sincerely,<br><br>PhD student Oleg B. Gadzhiev<br><br>ps: Dear Jayashree, thanks for suggestion ! I'm checking three times ...<br><br><br><br><br><br><br><br><br><br><br></div>_______________________________________________<br>Molpro-user mailing list<br><a href="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></div></span></blockquote></div><br></div></body></html>