[CP2K-user] [CP2K:17204] Understanding the &BS section

[ASSIDUO Network]

Just an oxygen molecule, computing a triplet state.

On Wednesday, June 22, 2022 at 10:22:56 AM UTC+2 Matthias Krack wrote:

> Hi Lenard
>
>  
>
> The overall multiplicity of the system is defined with the MULTIPLCITY 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY> 
> keyword. The &BS section can be used in addition to obtain an improved 
> initial electronic density guess or to preset a desired atomic 
> magnetization, i.e. a specific d or f orbital occupation pattern, e.g. for 
> first-row transition metal atoms or for lanthanides and actinides. Can you 
> give an explicit example for the type of system you want to setup?
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> ASSIDUO Network <lenardc... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 22 June 2022 at 09:50
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17201] Understanding the &BS section
>
>  
>
> Hi there, I was going through the &BS ALPHA and BETA sections, and I don't 
> really understand how to set up a spin polarized triplet state from these 
> sections. I checked some tutorials available and some questions asked here, 
> and I am still confused. Can someone point me to some literature to read to 
> figure it out or explain it to me?
>
> Kind regards, 
>
> Lenard
>
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