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

Peterson, Kirk kipeters at wsu.edu
Wed Dec 14 17:22:14 CET 2016

Hi Seth,

it’s a bit of an overkill, but I think you can use the somewhat universal  qzvpp/jkfit set of Weigend for this purpose.



On Dec 12, 2016, at 6:43 PM, Seth Olsen <seth.olsen at uq.edu.au<mailto:seth.olsen at uq.edu.au>> 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 Olsen, PhD.
Honorary Fellow
School of Mathematics & Physics
The University of Queensland
QLD 4072  Australia
Ph: +61 7 3365 2816
A PGP public key for this address has been uploaded to the key servers.

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