Dear Attila,<div>The error is still there, I changed my mcscf card to this</div><div><div> {multi </div><div> occ,42,8</div><div> frozen,42,6</div><div>...</div><div>}</div><div><br></div><div>In RS2 I get</div><div> TOO MANY ACTIVE ORBITALS: 36 THIS VERSION ALLOWS 32</div>
<div><br></div><div><br></div><div><br></div><div>here is my entire input</div><div><div> {multi</div><div> occ,42,8</div><div> frozen,42,6</div><div> wf,98,1,0</div><div> state,2</div><div> noextra</div><div> canonical,ci}</div>
<div><br></div><div>!put,molden,aa.mol</div><div><br></div><div><br></div><div> {rs2,MIX=2,INIT,shift=0.2</div><div> wf,98,1,0</div><div> state,1,1} ! single state caspt2 for ref state 1</div><div> e1(i) = energy</div>
<div> e11(i) = (e1(i)-e1(1))*tokcal</div><div> e12(i) = (e1(i)-e1(1))*tocm</div><div><br></div><div> {rs2,MIX=2,shift=0.2</div><div> wf,98,1,0</div><div> state,1,2} ! single state caspt2 for ref state 2</div>
<div> e2(i) = energy</div><div> e21(i) = (e2(i)-e2(1))*tokcal</div><div> e22(i) = (e2(i)-e2(1))*tocm</div><div><br></div><div> e1_mscaspt2(i)=msenergy(1) !ms-caspt2 energy for ground state</div><div> e2_mscaspt2(i)=msenergy(2) !ms-caspt2 energy for excited state</div>
</div><div><br></div><div>any suggestions?</div><div>thanks</div><div>amit</div><div><br></div><div><br></div><br><div class="gmail_quote">On Wed, Aug 15, 2012 at 10:31 AM, Attila Bende <span dir="ltr"><<a href="mailto:attlbende@gmail.com" target="_blank">attlbende@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Amit Sharma,<br>
<br>
I used rs2 for 106 electrons but using instead of closed orbitals<br>
frozen ones. If you use frozen orbitals they will not be counted in<br>
those 32 orbitals limits.<br>
But you need a huge amount of memory: for one process I have used 12GB memory.<br>
<br>
All the best<br>
Attila<br>
<br>
2012/8/14 amit sharma <<a href="mailto:amit0206.s@gmail.com">amit0206.s@gmail.com</a>>:<br>
<div><div class="h5">> Hi,<br>
><br>
> I want to run a multi-state caspt2 calculation for a molecule with 98<br>
> electrons, with a 2-elec 2-orb active space. The MCSCF part of the input is<br>
><br>
> {multi<br>
> closed,42,6<br>
> occ,42,8<br>
> wf,98,1,0<br>
> state,2<br>
> noextra<br>
> canonical,ci}<br>
><br>
> following which I would like to do caspt2 on one state or with 2-ref state.<br>
> It seems that MS-CASPT2 is only available in RS2 (not RS2C). I cannot use<br>
> RS2 because of a upper limit on active orbital and it was suggest by Kirk to<br>
> use RS2C ( here<br>
> <a href="http://www.molpro.net/pipermail/molpro-user/2006-April/001759.html" target="_blank">http://www.molpro.net/pipermail/molpro-user/2006-April/001759.html</a>).<br>
><br>
> I get this message<br>
> >>> MultiStateCaspt2 not yet implemented for RS2c >>><br>
> when I try to use RS2c. I am guessing if I try RS2, i would get a error of<br>
> "too many active orbitals"<br>
><br>
> Is there a way run MS-caspt2 with active space choice as above?<br>
><br>
> Thanks<br>
> Amit Sharma<br>
> CSE, Argonne National Lab.<br>
><br>
><br>
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<br>
<br>
<br>
--<br>
Dr. Bende Attila (PhD)<br>
Senior Researcher I<br>
<br>
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</blockquote></div><br></div>