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<body class='hmmessage'><div dir='ltr'>Hi, Dear Molpro community,<br><br>I'm calculating the oscillator strengths for the spin-allowed transitions of Ni2+ (8 d electrons, triplet-triplet transitions). But the transition dipole moments for all triplet-to-triplet transitions are zero, according to the equation:<br>f01=2/3*(E1-E0)*(|<2.1|DMX|1.1>|²+|<2.1|DMY|1.1>|²+|<2.1|DMZ|1.1>|²)<br><pre>all oscillator strength should be zero. But the transitions are spin-allowed, shouldn't I get a nonzero value?<br><br>below is my input, five 3d orbitals and eight 3d electrons are included:<br><br>geometry={<br>1<br>atom<br>Ni 0.000000 0.000000 0.000000<br>}<br>basis=VDZ<br>{hf<br>wf,26,1,2<br>print,orbitals}<br>{casscf<br>closed,3,2,2,0,2,0,0,0<br>occ,5,2,2,1,2,1,1,0<br>wf,26,1,2<br>state 1<br>wf,26,4,2<br>state 3<br>wf,26,6,2<br>state 3<br>wf,26,7,2<br>state 3<br>print,orbitals}<br>{table,trdmx,trdmy,trdmz}<br><br>the table at the end of the output:<br>TRDMX TRDMY TRDMZ<br> 0.0 0.0 0.0<br> 0.0 0.0 0.0<br> 0.0 0.0 0.0<br> 0.0 0.0 0.0<br> 0.0 0.0 0.0<br>...........<br>...........<br><br>Any suggestions?<br><br>Thanks a lot!<br><br>Sincerely<br><br>yang<br></pre><br> </div></body>
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