[molpro-user] density fitting basis

Gerald Knizia knizia at theochem.uni-stuttgart.de
Wed Mar 24 16:29:58 GMT 2010

On Wednesday 24 March 2010 15:13, Attila Bende wrote:
> How I could use density fitting calculation with def-qzvpp-jkfit basis set?

The input you supplied works for me. I seem to remember that some versions of 
Molpro insisted on specifying basis sets, for example, as "def2-qzvpp/jkfit" 
instead of "def2-qzvpp-jkfit", but either appears to do what it should now.

Note, however, that the complete def2-sets were not added to the Molpro 
library until rather recently. So you might need to patch up your Molpro 
version to the current release.
Gerald Knizia

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