[CP2K-user] [CP2K:17960] Basis sets and potentials for Actinides

[Niharendu Choudhury]

Dear Prof. Matthias,
thanks for the information.

Regards
N Choudhury

On Saturday, October 29, 2022 at 8:26:45 PM UTC+5:30 Matthias Krack wrote:

> 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:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Niharendu 
> Choudhury
> *Gesendet:* Samstag, 29. Oktober 2022 15:18
> *An:* cp2k <cp... 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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