[CP2K-user] [CP2K:17952] Basis sets and potentials for Actinides

[Krack Matthias (PSI)]

Hi

The Grimme group has published DFT-D3 parameters<https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3> only for the elements H-Pu<https://aip.scitation.org/doi/full/10.1063/1.3382344>.

Matthias

Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von Niharendu Choudhury
Gesendet: Samstag, 29. Oktober 2022 15:18
An: cp2k <cp2k at googlegroups.com>
Betreff: Re: [CP2K:17951] Basis sets and potentials for Actinides

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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