Hi all,<br>The transition between X state and A state of methoxy free radical is dipole allowed, and I expect that the value of <2.1|DMZ|1.1> to be non-zero (in fact, a sizeable number). Instead I find it to be almost zero (of the order of 1.0e-8). Here is the input I am using and I would appreciate any comments or suggestions for carrying out the transition dipole moment calculations between the two states. <br clear="all">
<br>basis=6-311+G(2d,2p)<br> geometry={Angstrom;<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=         1.39486910,<br>
 h1c=         1.08983690,<br> h2c=         1.08983690,<br> h3c=         1.08983690,<br>h1co=       109.89813220,<br>h2co=       109.89813220,<br>h3co=       109.89813220,<br>dih1=       120.00000001,<br>dih2=       239.99999999<br>
<br> {uhf;occ,7,2;open,7.1;wf,17,1,1}<br> {casscf;maxiter,40;occ,9,3;closed,5,1;wf,17,1,1; state,1}<br> {rs2;option,nstati=2}<br> geometry={Angstrom;<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> {casscf;maxiter,40;occ,9,3;closed,5,1;wf,17,2,1; state,1}<br> {rs2;option,nstati=2}<br> {casscf;maxiter,40;occ,9,3;closed,5,1;wf,17,2,1; state,1;wf,17,1,1;state,2;tran,dm}<br>
 {table,trdmx,trdmy,trdmz}<br> {rs2;wf,17,1,1;state,1,2;option,nstati=2}<br><br>Thanks,<br>-- <br>Jayashree<br>