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Re^2: New Firefly's external basis set library files available

Thomas Pijper

Dear Alexei,

Pseudopotentials are not included in the updated def2 Ahlrich's library. Instead, these can be found in the earlier def2 library that has been provided by Roman Zubatyuk (still available on the download page). His archive also contains a python script that helps with the specification of pseudopotentials in the input for Firefly. Note that only one PP is defined for each element; these can be used for all basis sets (SV*, TZV*, QZV*, with or without diffuse functions).

Also note that the newer "dhf" sets (functions and pseudopotentials) are not included in the library. Instead, these can be retrieved from the EMSL basis set exchange if desired.

The Firefly manual has examples on how pseudopotentials should be specified in the Firefly input.

Kind regards,

On Wed Nov 6 '13 12:50pm, Alexey Nikitin wrote
>Thank you very much for the basis sets.

>Would you be so kind to show an example of how to activate specific for def2- basis pseudopotential?

>Best wishes,
>Alexei Nikitin

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