[molpro-user] Density fitting with ECP
leon_fraitak at mail.ru
Tue Oct 23 15:15:48 BST 2012
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
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