TURBOMOLE Users Forum

Forum General => TURBOMOLE Forum General => Topic started by: Jonas on May 02, 2007, 02:19:57 PM

Title: Publications for TURBOMOLE v. 5.7 and 5.8 Uranium basis sets and ECP
Post by: Jonas on May 02, 2007, 02:19:57 PM

Dear community --

which publications have to be cited when using the TURBOMOLE v. 5.7 Uranium ECP, and the TURBOMOLE v. 5.8 Uranium ECP and def-TZVP (14s13p10d8f1g)/[10s9p5d4f1g] basis set?
A simple quotage of TURBOMOLE won't be enough, I'm afraid ...

If not done already in v. 5.9, maybe these publications could be included in the basis set library as commentary, as for the more popular elements?

Thanks in advance,
Regards, Jonas

Title: Re: Publications for TURBOMOLE v. 5.7 and 5.8 Uranium basis sets and ECP
Post by: Arnim on May 09, 2007, 06:34:32 PM

Hi,

the TZV-core ((14s13p10d8f) / [10s9p5d4f] ) is taken from:
Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209.
I don't know, where the g-function is from.

Arnim