[molpro-user] Density fitting with ECP

[Leon Freitag]

Dear all

I am trying to run a density-fitting DFT calculation on a Ru complex with the 
ECP28MWB pseudopotential and the corresponding valence basis set. Is this 
possible? My input excerpt looks like this:

... 

basis={
 default=def2-TZVPP
 ecp,Ru,ECP28MWB
 basis,Ru,ECP28MWB
}

{df-ks,b3lyp3,df_basis=def2-TZVPP;...

However in this case, if I understand correctly, Molpro would choose def2-
TZVPP as the DF basis set for all the atoms including Ru. Is that correct?

If this is the case, how would I select an appropriate density fitting basis 
set for the Ru ECP28MWB basis set?

Thanks in advance
Leon