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<div dir="ltr"><font face="Tahoma" color="#000000" size="2">Dear All,</font></div>
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<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>
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<div dir="ltr"><font face="tahoma" size="2">Cheers,</font></div>
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<div dir="ltr"><font face="tahoma" size="2">Shengfu</font></div>
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<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>
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<font face="Tahoma" size="2"><b>From:</b> molpro-user-bounces@molpro.net [molpro-user-bounces@molpro.net] On Behalf Of eurisco1@pochta.ru [eurisco1@pochta.ru]<br>
<b>Sent:</b> 24 November 2009 15:27<br>
<b>To:</b> molpro-user@molpro.net<br>
<b>Subject:</b> [molpro-user] qcisd(t): analytical gradients for geom. optimization<br>
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<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
<br>
<br>
! $Revision: 2008.1 <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>
} <br>
<br>
basis=vdz <br>
rhf<br>
rqcisd(t) <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>
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