[molpro-user] Transition density matrices

[lilianna bryjko]

Hi,

I would like to ask if I am able to get transition density matrices from my calculations between A' and A'' states.
geomtyp=xyz
symmetry,Y
geometry = {
        3
        Title
        H1     0.000000     0.000000     0.000000
        O1     0.000000     0.000000     0.950000
        H2     0.895670     0.000000     1.266663
}

basis=6-31++G
hf
{casscf;
occ,6,3;
closed,3,0;
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;
dm,7700.1;noexc}


I have transition density matrices in record 7400.1 and 7200.1, but any densities in record 7700.1.

Best wishes,
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