<div dir="ltr">Dear Molpro users,<div><br></div><div>I'm trying to do state-specific CASSCF and wanted to check whether the same states are found with symm on or off. Im checking if the states are the same based on the CI vectors that I get out </div>
<div><br></div><div>I get the exact same coefficients for the ground state. But I'm having trouble getting the excited states to match. My input for the casscf portion is as below</div><div><br></div><div><u>Symm Off</u></div>
<div><div>basis=6-31G                                                                                                                         gprint,civector  </div><div>hf                                                                                   </div>
<div>{casscf                                                                              </div><div>closed,72     !core orbs                                                             </div><div>occ,76        !active orbs                                                           </div>
<div>wf,148,1,0    !nelectrons,symm,singlet                                               </div><div>state,3       !nstates                                                               </div><div>weight,0,0,1                                                                    </div>
<div>pspace,100.0                                                                         </div><div>}             </div></div><div><br></div><div><u>Symm On (C2h symmetry)</u></div><div><div>basis=6-31G</div><div>gprint,civector</div>
<div>hf</div><div>{casscf</div><div>closed,31,6,30,5 !core orbs      - 72 total</div><div>occ,31,8,30,7     !active orbs    - chosen for HOMO-1,HOMO,LUMO,LUMO+1, 76 total</div><div>wf,148,1,0 !nelectrons,Ag symm,singlet</div>
<div>state,2</div><div>weight,0,1</div><div>pspace,100.0  !cause small active space, so include everything in </div><div>}</div></div><div><br></div><div>Assuming the third excited state with symm off is indeed the same as the 2nd Ag state, the CI vectors for the third SymmOff state and the 2nd SymmOn state should be identical. But they are not.</div>
<div><br></div><div>My active space is identical, I double checked and the fact that the ground state turns up the same exact CI vec also supports this. Any suggestions? Am I using weight wrong?</div><div><br></div><div>~Alan Chien</div>
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