[molpro-user] adding new functional

Andy May MayAJ1 at cardiff.ac.uk
Thu Dec 10 14:34:57 GMT 2009


You also need to run make in the top level directory to recompile the
Fortran, and here you will find a problem with your change, the hyphen.

The id is used for the input, but also to generate the subroutine name,
and subroutine names in Fortran must not contain '-' character. I just
tried, using underscore instead and it all worked using the following

Starting from a fully compiled version of Molpro 2009.1:

cd lib/df
sed -e 's/B97DF/B97-D/g' B97DF.xml > B97-D.xml
cd ../..

Of course the above generates an identical functional, you will want to
also modify the appropriate parameter in the XML file.

Best wishes,


On 08/12/09 22:04, Glen Jenness wrote:
> 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
> missing?
> Thanks!
> Glen Jenness
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