<div dir="ltr">The output is attached. The program quits after trying to read from a record -> "Reading UHF information from record 2100.2". I know it says UHF, but I'm assuming its just a textual bug since I ran a HF command, which is restricted HF according to the manual. Just to check, I ran it with RHF as the command and the same error occurs.<div>
<br></div><div>The error log is also attached. You can see it mentions a seg fault. That, plus the fact that the program output has no errors before it crashes, made me suspicious of my installation vs the actual program.</div>
<div><br></div><div>As for Bin's suggestions, 1) using the WF card gives the same behavior as the SET card and gives the same error log. </div><div>2) Running in uccsd(t) goes to completion, but I would like to have restricted orbitals in the end, thus the rmp2. Am i correct in assuming this suggestion was just to test whether the HF code was working correctly?</div>
<div><br></div><div>Finally, it may be worth noting that I'm running this on a parallel version of molpro and I'm using 2 processors for this h2o test. Just an extra piece of info that may or may not be helpful.</div>
<div><br></div><div>Thank you all of your time,</div><div>Alan Chien</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Feb 18, 2014 at 11:02 AM, binjiang.nju <span dir="ltr"><<a href="mailto:binjiang.nju@gmail.com" target="_blank">binjiang.nju@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div style="MARGIN:10px">
<div>Alan Chien,</div>
<div> </div>
<div style="TEXT-INDENT:2em">It seems to me that the problem is in the rmp2
command. Can you change it to a uccsd(t) and see what will happen?</div>
<div style="TEXT-INDENT:2em">In addition, I usually use wf,nelec,symm,spin for
calculations, for example, it is wf,10,1,2 for the H2O( 3^A_1) triplet
state.</div>
<div style="TEXT-INDENT:2em">Hope this helps.</div>
<div style="TEXT-INDENT:2em"> </div>
<div>Best, Bin.</div>
<div> </div>
<hr style="min-height:1px;WIDTH:210px" align="left" color="#b5c4df" size="1">
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Jiang<u></u><u></u></span>
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of New Mexico</span>
<div style="PADDING-BOTTOM:0px;TEXT-ALIGN:left;PADDING-TOP:0px;PADDING-LEFT:0px;MARGIN:0cm 0cm 0pt;LINE-HEIGHT:24px;PADDING-RIGHT:0px;TEXT-INDENT:24pt"><span lang="EN-US" style="line-height:24px;font-size:12pt">Albuquerque,
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<div> </div>
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<div style="padding-right:8px;padding-left:8px;padding-top:8px;background:#efefef;font-size:12px;padding-bottom:8px">
<div><b>From:</b> <a href="mailto:alandc@umich.edu" target="_blank">Alan Chien</a></div>
<div><b>Date:</b> <a href="tel:2014-02-17%C2%A013" value="+12014021713" target="_blank">2014-02-17 13</a>:40</div>
<div><b>To:</b> <a href="mailto:molpro-user@molpro.net" target="_blank">molpro-user@molpro.net</a></div>
<div><b>Subject:</b> [molpro-user] Triplet state
calculations</div></div></div><div><div class="h5">
<div>
<div>
<div dir="ltr">Hello all,
<div><br></div>
<div>I'm trying to figure out how to triplet state calculations single point
energy calculations.</div>
<div><br></div>
<div>It seems that all i have to do is set spin to 2. But all of my runs quit
soon after it enters the rmp2 portion of the calculation. </div>
<div><br></div>
<div>Does anything in my input look wrong to anyone?</div>
<div><br></div>
<div><br></div>
<div>
<div> ***,H2O Geom Opt.</div>
<div> geometry={</div>
<div> O 0.<a href="tel:3055720076" value="+13055720076" target="_blank">3055720076</a>
1.5171722167 -0.0002576327</div>
<div> H 1.2948983799
1.4743170340 0.0001818921</div>
<div> H 0.0162065756
0.5701892449 0.0094546691</div>
<div> }</div>
<div> basis=VTZ</div>
<div> SET,SPIN=2</div>
<div> hf</div>
<div> rmp2</div></div>
<div><br></div>
<div>Or does this input work for anyone else? Maybe its my installation that's
incorrect?</div>
<div><br></div>
<div>Thanks for any help</div>
<div>Alan
Chien</div></div></div></div></div></div></div>
</blockquote></div><br></div>