[molpro-user] Density fitting with ECP

Leon Freitag leon_fraitak at mail.ru
Tue Oct 23 15:15:48 BST 2012

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:




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

More information about the Molpro-user mailing list