[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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