<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi,</div><div><br></div><div>I would like to ask if I am able to get transition density matrices from my calculations between A' and A'' states.</div><div><br></div>geomtyp=xyz<br>symmetry,Y<br>geometry = {<br> 3<br> Title<br> H1 0.000000 0.000000 0.000000<br> O1 0.000000 0.000000 0.950000<br> H2 0.895670 0.000000
1.266663<br>}<br><br>basis=6-31++G<br>hf<br>{casscf;<br>occ,6,3;<br>closed,3,0;<br>wf,10,1,0;state,3;<br>wf,10,2,0;state,2;<br>dm;}<br><br>{ci;wf,10,1,0;state,3;save,7300.1;dm,7400.1;noexc}<br><br>{ci;wf,10,2,0;state,2;save,7100.1;dm,7200.1;noexc}<br><br><br>{ci;trans,7100.1,7300.1;<br>dm,7700.1;noexc}<br><br><div>I have transition density matrices in record 7400.1 and 7200.1, but any densities in record 7700.1.</div><div><br></div><div>Best wishes,</div><div><br></div><div><br></div><div><br></div><div></div></div></body></html>