[CP2K-user] [CP2K:17961] Relativistic correction regarding

[Niharendu Choudhury]

Thanks, Matthias  again for clearing my doubts.

Regards
N Choudhury

On Saturday, October 29, 2022 at 9:15:17 PM UTC+5:30 Matthias Krack wrote:

> 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 
> <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/RELATIVISTIC.html>). 
> These corrections, however, are not applicable with the basis sets in 
> BASIS_MOLOPT_AcPP1 and the corresponding GTH potentials in 
> AcPP1_POTENTIALS.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Niharendu 
> Choudhury
> *Gesendet:* Samstag, 29. Oktober 2022 15:21
> *An:* cp2k <cp... at googlegroups.com>
>
> *Betreff:* Re: [CP2K:17952] Relativistic correction regarding
>
>  
>
> 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:
>
> 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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