[molpro-user] adding new functional
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
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