TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: JakubV on September 06, 2016, 02:58:00 PM

Title: Uranium basis sets
Post by: JakubV on September 06, 2016, 02:58:00 PM

Hello,

I used def-SVP and def-TZVPP basis sets for uranium, but I had problem to find the reference in Turbomole V6.5, can you help me, please?

I would very appreciate the def2-...-2c basis for uranium in order to be able to include spin-orbital interaction, is it included in the latest version, please?

Best regards,
JakubV

Title: Re: Uranium basis sets
Post by: antti_karttunen on September 06, 2016, 07:48:17 PM

Hi,

$TURBODIR/basen/u lists the following reference for the  def-SVP/def-TZVPP basis set:
Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209
The paper "Segmented contraction scheme for small-core actinide pseudopotential basis sets is available here": http://www.sciencedirect.com/science/article/pii/S016612800301008X

I agree that a 2C-basis set with the DHF ECP would be a great addition (J. Phys. Chem. A 2009, 113, 12573–12581)!

Best,
Antti