[molpro-user] adding new functional
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:
sed -e 's/B97DF/B97-D/g' B97DF.xml > B97-D.xml
Of course the above generates an identical functional, you will want to
also modify the appropriate parameter in the XML file.
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
> Glen Jenness
> Molpro-user mailing list
> Molpro-user at molpro.net
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