[CP2K-user] [CP2K:17394] Basis sets and potentials for Actinides

[Niharendu Choudhury]

Thanks Prof. Hutter for your reply.
We have CP2K 7.1.0 installed in our main frame.

Is the use of these actinide files compatible with cp2k 7.1.0 or do I need
to compile
cp2k-2022.1?

Regards
Niharendu Choudhury

On Tue, Jul 26, 2022 at 2:04 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> have a look in BASIS_MOLOPT_AcPP1 in the data directory.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> Niharendu Choudhury <niharc2007 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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-- 
---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
---------------------------------------------------------
Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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