TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: Turboooo on December 28, 2012, 06:23:18 PM

Title: diffuse basis set
Post by: Turboooo on December 28, 2012, 06:23:18 PM

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

Title: Re: diffuse basis set
Post by: Arnim on January 04, 2013, 05:20:00 PM

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

Title: Re: diffuse basis set
Post by: Turboooo on March 15, 2013, 05:47:50 PM

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  ;))