[CP2K-user] How to determine the value of MULTIPLICITY

[ma...@gmail.com]

Hi Yisi,

I'm also a beginner of cp2k. So my answer maybe not correct.. What I think 
is the value of MULTIPLICITY should be equal to the number of unpaired 
electrons + 1. Such as for O2, the number of unpaired electrons is 2, then 
MULTIPLICITY should be set as 3. 
You can try using the code Multiwfn. The lastest version supports the 
generation of cp2k input files and it will define the MULTIPLICITY 
automitically. 

Cheers,
Hongyang

在2021年4月11日星期日 UTC+10 下午10:20:08<y... at 163.com> 写道：

> Hello,
>
> How can I determine the best value of MULTIPLICITY especially for the slab 
> model? Furthermore, the unsuitable value of MULTIPLICITY can lead to the 
> problem of convergence of SCF calculation?  Whether the keywords of 
> RELAX_MULTIPLICITY can help users to determine the best value of 
> MULTIPLICITY or not?
>
> Thanks
> Yisi Chi
>
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