[CP2K:2262] Basis set for Niobium

Juerg Hutter hut... at pci.uzh.ch
Mon Sep 14 16:51:34 CEST 2009


Hi

in a recent version of the file BASIS_MOLOPT
you will find the following two basis sets:
Nb SZV-MOLOPT-SR-GTH-q13
Nb DZVP-MOLOPT-SR-GTH-q13

maybe you have to update your code?

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Mon, 14 Sep 2009, Nguyen Ngoc Ha wrote:

>
> Dear Prof. Joost VandeVondele; Prof Juerg Hutter and Others,
> I'm studying about Niobium cluser but I haven't found any basis set
> for Nb (BASIS_MOLOPT is more preferable).
> Would you please kindly create it or give me suggestions about this?
> Best Regards,
>
> >
>



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