[CP2K-user] [CP2K:17951] Basis sets and potentials for Actinides

[Niharendu Choudhury]

Dear all Diwali greetings from Mumbai, India!
I am using BASIS_MOLOPT_AcPP1 for actinides along with the corresponding 
pseudo potential files
as suggested by Prof. Hutter. Along with these we have also applied 
dispersion correction using DFT D3 file.
However, some of the elements like Am and others are not included in the 
DFT D3 data file.
I m using CP2k 7.x version. Can anybody suggests/guides me on that. 

N Choudhury


On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh wrote:

> Hi
>
> have a look in BASIS_MOLOPT_AcPP1 in the data directory.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Niharendu Choudhury <nihar... at gmail.com>
> Sent: Tuesday, July 26, 2022 8:18 AM
> To: cp2k
> Subject: [CP2K:17383] Basis sets and potentials for Actinides
>
> Are the basis sets and potentials for actinides e.g. U, Pu etc available?
>
> It is not included in the CP2K distribution.
>
> Can anybody help me in this matter?
>
> Regards
> N. Choudhury
>
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