[CP2K-user] [CP2K:17633] Basis sets and potentials for Actinides

[Niharendu Choudhury]

Dear experts,
Does the relativistic effect included in BASIS_MOLOPT_AcPP1 and the 
corresponding POTENTIALS 
for simulating actinides?

Regards
Niharendu 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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