I am trying to (geometry) optimise the energy of 2 electronic states for the methoxy molecule, both of symmetry 1, using CAS-PT2. When I try to run a procedure as given below- I get the following error message- <br>ERROR EXIT<br>
 CURRENT STACK:      KRAFTA  MAIN<br><br>This is just before the start of the optimisation program. The input is as follows-<br><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>
 {optg,procedure=runrs2}<br> runrs2={<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;wf,17,1,1;<br> orbital,canonical;state,2;!weight,0.5,0.5;<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> {rs2;state,2,1,2}}<br><br clear="all">What does KRAFTA mean? How do I calculate an optimised set of geometry parameters for both ground and excited electronic states? Any suggestion would be helpful.<br>
-- <br>Jayashree<br>