[molpro-user] Density Fitting for Dunning DZP basis?

[Werner Győrffy]

Dear Seth,

Most likely, you get an error message like "Please specify a default 
basis or define basis sets for all atoms!". This is due to that the 
program cannot find the default density fitting basis set for the DZP 
basis set as it is not defined. Please replace you basis set definition by

basis={
   default,dzp
  set,fit
   default,vdz/jkfit
}
{cfit,basis=fit}

then it will work.

Regards,

Werner Gyorffy.

On 12/13/2016 03:43 AM, Seth Olsen wrote:
> Hi Molproers,
>
> I’m getting an error using df-mcscf with basis={default=DZP}, which is
> Dunnings segmented DZP set.  I get this error with df-mcscf but not
> mcscf.  Is there an appropriate density-fitting basis available?
>  Recommendations welcome.
>
> Many Thanks,
> Seth
> ===========================
> Seth Olsen, PhD.
> Honorary Fellow
> School of Mathematics & Physics
> The University of Queensland
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