<div dir="ltr">Dear Molpro Community,<div><br></div><div>I was wondering if there was something wrong with my following input for an extended multi-state CASPT2 calculation. My input is not recognizing the CLOSED card, and so is throwing the error "TOO MANY ACTIVE ORBITALS: 48 THIS VERSION ALLOWS 32." An old thread mentions that I should use RS2C - <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> - which should recognize closed orbitals.</div>
<div><br></div><div>But it's a rather old thread, and I want XMS-CASPT2 which isn't implemented for RSC2, and so I thought it worth mentioning to see if they had updated the RS2 code and perhaps my input was just off. The manual makes no mention of RS2 being unable to recognize the CLOSED card. I also tried the same input with FROZEN and that threw the same error.</div>
<div><br></div>
<div>Any input welcome,</div><div>Alan Chien</div><div><br></div><div><br></div><div><div>***,title</div><div>memory,400,m</div><div>symmetry</div><div>geometry={</div><div> S 1.9692714536 0.9837700026 0.0000000000</div>
<div> C 0.6745300892 -0.1941173367 0.0000000000</div>
<div> C 1.1941024748 -1.4906632561 0.0000000000</div><div> C 2.5920412491 -1.5265017306 0.0000000000</div><div> C 3.1677860531 -0.2809638443 0.0000000000</div>
<div> C -0.6745300892 0.1941173367 0.0000000000</div><div> C -1.1941024748 1.4906632561 0.0000000000</div><div> C -2.5920412491 1.5265017306 0.0000000000</div>
<div> C -3.1677860531 0.2809638443 0.0000000000</div><div> S -1.9692714536 -0.9837700026 0.0000000000</div><div> C -4.5811338904 -0.0064991780 0.0000000000</div>
<div> C -5.5229897499 1.0602944736 0.0000000000</div><div> N -6.<a href="tel:2538051640" value="+12538051640" target="_blank">2538051640</a> 1.9321608642 0.0000000000</div><div>
C 4.5811338904 0.0064991780 0.0000000000</div>
<div> C 5.5229897499 -1.0602944736 0.0000000000</div><div> N 6.<a href="tel:2538051640" value="+12538051640" target="_blank">2538051640</a> -1.9321608642 0.0000000000</div><div>
C 5.0766433381 1.3388671764 0.0000000000</div>
<div> N 5.4513787354 2.<a href="tel:4133206959" value="+14133206959" target="_blank">4133206959</a> 0.0000000000</div><div> C -5.0766433381 -1.3388671764 0.0000000000</div><div>
N -5.4513787354 -2.<a href="tel:4133206959" value="+14133206959" target="_blank">4133206959</a> 0.0000000000</div>
<div> H -3.1636666579 2.<a href="tel:4343293653" value="+14343293653" target="_blank">4343293653</a> 0.0000000000</div><div> H -0.<a href="tel:5803308458" value="+15803308458" target="_blank">5803308458</a> 2.3697711304 0.0000000000</div>
<div> H 0.<a href="tel:5803308458" value="+15803308458" target="_blank">5803308458</a> -2.3697711304 0.0000000000</div>
<div> H 3.1636666579 -2.<a href="tel:4343293653" value="+14343293653" target="_blank">4343293653</a> 0.0000000000</div><div>}</div><div><br></div><div>basis=6-31G*</div><div>hf</div><div>{casscf;</div>
<div>closed,31,6,30,5 !core orbs, total 72</div><div>occ,31,8,30,7 !active orbs, total 76</div>
<div>wf,148,1,0;state,2 </div><div>wf,148,3,0</div><div>pspace,100.0</div><div>}</div><div><br></div><div>{rs2,xms=1,mix=2;</div><div>
state,2,2,3</div><div>}</div></div><div><br></div><div><br></div></div>