Diffuse def2 basis sets in Turbomole 6.3

[hmsenn]

Dear all

Turbomole 6.3 has introduced diffuse versions of the def2 basis sets (def2-SVPD, etc.), which is a very welcome addition. However, I was wondering if anybody can provide any details about how the diffuse functions were chosen/optimized. In particular, I would like to know
- for which system(s) and on what criterion the functions were optimized;
- why groups 1 and 2 get only a diffuse p (but no s); groups 13-15 get diffuse s and d (but no p); while groups 16-18 get diffuse s, p, and d (all for def2-TZVPD).

The background to my interest in this is that, when required, we have constructed our own "def2-TZVP+" in the past, by adding diffuse valence functions by simply extending the geometric progression in the exponents.

So I would be very interested in any insight or reference into how the new diffuse functions were generated.


Cheers
Hans

[uwe]

Dear Hans,

the reference for the def2-SVPD, def2-TZVPD, ... basis sets is given in the manual (open the pdb file, search for SVPD, click on the reference for those basis sets):

Property-optimized Gaussian basis sets for molecular response calculations. D. Rappoport and F. Furche; J. Chem. Phys. 133, 134105 (2010).

I guess for details which are not described in the paper you should contact the authors.

Regards,

Uwe