[molpro-user] Transition density

[lilianna bryjko]

Hi,

I would like to ask how I can get npi transition density from my SA-CASCF calculations. Here is my example input for water:

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

{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}

{ci;trans,7100.1,7300.1,biorth;
save,7600.1;dm,7700.1;noexc}


 {property
 density,7700.1,TRANSITION,set=6;
 pot,, -10.39349,  -4.72431,  -0.94486}

My calculations showed that dump record 7700.1 was not found. 

Best wishes,
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