[molpro-user] fe basis set

jen schmitt jschmitt1531 at gmail.com
Sat Nov 17 15:57:41 GMT 2012

Hi I am new to molpro.
I have been trying to run a ccsd(t)-F12
However my compound contains Fe and i get the following error

Cannot find default basis SMALL for atom Fe

I have tried numerous different basis sets that say they are for Fe and
always obtain the same error either for basis set or for df_basis_exch
How do i set it up?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20121117/77269c09/attachment.html>

More information about the Molpro-user mailing list