[molpro-user] Transition Densities (lilianna bryjko)

[Jayashree]

You can give gexpec,dm in the beginning of the input file and it
automatically gives you both permanent and transition dipole moments.

>
> 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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-- 
Jayashree
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