Dear All,<br>I want to calculate the third excited state of ozone molecule.I have given the following input,but it is calculating the  ground state not third excited state. How to get only the third excited state,not others in the casscf calculation.<br>
<br>***,co4<br>Memory,1500,m<br>print,orbitals<br>put molden,a.molden<br>geomtyp=xyz<br>geometry={<br>6<br>ang<br> O                  0.00000000    0.00000000    0.00000000<br> O                  3.07531846    0.00000000    0.00000000<br>
 O                  2.90503857    1.24691774    0.00000000<br> }<br>basis=aug-cc-pvdz<br>hf<br>orbital,2140.2<br>{casscf;<br>START,2140.2;<br>occ,19;<br>closed,8;<br>wf,charge=0,symmetry=1,spin=0;state,1,3;<br>maxiter,20}<br>
With Regards<br>Pradeep<br><br>