[molpro-user] adding new functional

Glen Jenness grj3 at pitt.edu
Tue Dec 8 22:04:49 GMT 2009

Dear Molpro users,
I want to add in the variant of B97 that Grimme employs in J. Comp. Chem
27, 1787 (2006).  This is a simple parameter change.

So I copied over b97df.xml into a file i called b97-d.xml (I labeled the
ID B97-D), made the parameter change, created a new entry in dalias.xml
and ran make.

But it won't accept the new DF keyword.  Is there a step or file that I'm

Glen Jenness

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