Basis sets and potentials for Actinides

Niharendu Choudhury

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Jul 26, 2022, 2:18:30 AM7/26/22

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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

Jürg Hutter

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Jul 26, 2022, 4:34:35 AM7/26/22

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Hi

have a look in BASIS_MOLOPT_AcPP1 in the data directory.

regards

Juerg Hutter

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Sent: Tuesday, July 26, 2022 8:18 AM
To: cp2k
Subject: [CP2K:17383] Basis sets and potentials for Actinides

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Niharendu Choudhury

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Jul 27, 2022, 2:37:54 AM7/27/22

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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

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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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Jürg Hutter

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Jul 27, 2022, 4:19:10 AM7/27/22

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There should be no problem regarding the basis sets.

JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Niharendu Choudhury <nihar...@gmail.com>

Sent: Wednesday, July 27, 2022 8:48 AM
To: cp...@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 <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
Hi

have a look in BASIS_MOLOPT_AcPP1 in the data directory.

regards

Juerg Hutter

________________________________________

From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Niharendu Choudhury <nihar...@gmail.com<mailto:nihar...@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: nih...@barc.gov.in<mailto:nih...@barc.gov.in>

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Niharendu Choudhury

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Sep 8, 2022, 8:29:57 AM9/8/22

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Dear experts,

Does the relativistic effect included in BASIS_MOLOPT_AcPP1 and the corresponding POTENTIALS

for simulating actinides?

Regards

Niharendu Choudhury

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Sep 8, 2022, 8:33:47 AM9/8/22

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Dear experts,

Is the relativistic effect included in BASIS_MOLOPT_AcPP1 and the corresponding POTENTIALS

for simulating actinides?

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Niharendu Choudhury

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Oct 29, 2022, 9:17:40 AM10/29/22

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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:

Niharendu Choudhury

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Oct 29, 2022, 9:21:29 AM10/29/22

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Dear all,

As mentioned above, I am using BASIS_MOLOPT_AcPP1

and related files for actinides.How can I apply relativistic correction

in these calculations (both Gep OPT and BOMD)?

I am using CP2k 7.0.1

Regards

N Choudhury

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

Krack Matthias (PSI)

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Oct 29, 2022, 10:56:45 AM10/29/22

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Hi

The Grimme group has published DFT-D3 parameters only for the elements H-Pu.

Matthias

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Krack Matthias (PSI)

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Oct 29, 2022, 11:45:17 AM10/29/22

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Hi

(scalar)-relativistic corrections are included in all GTH pseudopotentials, i.e. the pseudopotentials have been fitted based on relativistic atomic all-electron wavefunctions. Relativistic corrections can only be applied explicitly in all-electron calculations (check this input section). These corrections, however, are not applicable with the basis sets in BASIS_MOLOPT_AcPP1 and the corresponding GTH potentials in AcPP1_POTENTIALS.

HTH

Matthias

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Niharendu Choudhury

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Oct 31, 2022, 12:03:17 AM10/31/22

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Dear Prof. Matthias,

thanks for the information.

Regards

N Choudhury

Niharendu Choudhury

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Oct 31, 2022, 12:06:28 AM10/31/22

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Thanks, Matthias again for clearing my doubts.

Regards

N Choudhury

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