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<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>
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<DIV><B>From:</B> <A href="mailto:alandc@umich.edu">Alan Chien</A></DIV>
<DIV><B>Date:</B> 2014-02-17 13:40</DIV>
<DIV><B>To:</B> <A
href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</A></DIV>
<DIV><B>Subject:</B> [molpro-user] Triplet state
calculations</DIV></DIV></DIV>
<DIV>
<DIV class=FoxDiv20140218085509271643>
<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 0.3055720076
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></DIV></DIV></DIV></BODY></HTML>