[CP2K-user] [CP2K:17396] Basis sets and potentials for Actinides

[Jürg Hutter]

There should be no problem regarding the basis sets.

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niharendu Choudhury <niharc2007 at gmail.com>
Sent: Wednesday, July 27, 2022 8:48 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:17394] Basis sets and potentials for Actinides

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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Niharendu Choudhury <niharc2007 at gmail.com<mailto: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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--
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Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
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Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
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