[molpro-user] Transition Densities

lilianna bryjko lbryjko at yahoo.com
Wed Nov 2 11:42:35 GMT 2011


Hi,
I would like to ask if Molpro save somewhere transition density matrices between two states.
For example my input looks like:

 {casscf;
 occ,6,3;
 closed,3,0;
 wf,10,1,0;state,3;
 wf,10,2,0;state,2;
 dm;}

Here are saved density matrices

 {ci;wf,10,1,0;state,3;save,7300.1;dm,7400.1;noexc}
 {ci;wf,10,2,0;state,2;save,7100.1;dm,7200.1;noexc}

I can not find saved density matrices

 {ci;trans,7100.1,7300.1;
 save,7900.1,dm,7700.1;noexc}


Best wishes,
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