diffuse basis set

[Turboooo]

Dear Turbomole Users,
in the manual is written "diffuse functions should only be added if really necessary. E.g. for small anions or treatment of excited states use: TZVP instead of SVP + diffuse."
Is there a Paper which contain this information?

greetings
Turboooo

[Arnim]

Helloooo Turboooo,

I don't have a citation for that, but one can easily try out the basis set convergence on some small test molecules.

If you need basis set with diffuse function, you might want to consider using the recently developed def2-XVPD series.

Cheers,

Arnim

[Turboooo]

Thank you. I made a test calculation with TPSS/def2-TZVP and def2-TZVPPD. Both gives the same results (but def2-TZVP is much faster  )