I would like to do a geometry optimisation for certain z-matrix variables(keeping others fixed) for both the ground state and excited state of the methoxy molecule. I am using casscf for this. When the optimisation begins, I get the following exit error-<br>
 MORE STATES THAN CONFIGURATIONS SPECIFIED:  1  2<br><br>I have the following input - <br> basis=6-311+G(2d,2p)<br> geomtype={zmat}<br> geometry={Angstrom,nosym;<br>           c;<br>           o,c,oc;<br>           h1,c,h1c,o,h1co;<br>
           h2,c,h2c,o,h2co,h1,dih1;<br>           h3,c,h3c,o,h3co,h1,dih2}<br> oc=    1.475858059000000      ,<br> h1c=    1.078404519000000      ,<br> h2c=    1.078404519000000      ,<br> h3c=    1.078404519000000      ,<br>
 h1co=    142.2718831965561      ,<br> h2co=    95.25137386975737      ,<br> h3co=    95.25137386975737      ,<br> dih1=    120.0000000000000      ,<br> dih2=    240.0000000000000<br><br> {uhf; occ,9; open,9.1; wf,17,1,1; save,2700.2}<br>
 {casscf; start,2700.2; maxiter,40; occ,12; closed,6; state,2;<br> CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1;<br> CPMCSCF,GRAD,2.1,spin=0.5,accu=1.0d-7,record=5102.1}<br> {optg,startcmd=casscf;active,oc,h1c,h2c,h3c}<br>
<br clear="all">I am not sure how to get around this problem? Any suggestions would be helpful.<br>Thanks,<br>-- <br>Jayashree<br>