[CP2K-user] What does MULTIPLICITY 0 means?

[Matt W]

Hi,

the online reference manual says

"MULTIPLICITY {Integer}
Two times the total spin plus one. Specify 3 for a triplet, 4 for a 
quartet, and so on. Default is 1 (singlet) for an even number and 2 
(doublet) for an odd number of electrons. "

so [2S + 1] is the multiplicity you give for multiplicity. Where S is the 
total spin angular momentum of the system you want to model.

Matt


On Monday, April 29, 2019 at 5:26:24 PM UTC+1, Torstein Fjermestad wrote:
>
> Dear all, 
>  
> In the Cp2k manual, the explanation for the keyword "MULTIPLICITY" is as 
> follows: "*Default is 1 (singlet) for an even number and 2 (doublet) for 
> an odd number of electrons."*
>
> But then two lines further down, it says: "Default value: 0"
> What does MULTIPLICITY 0 means? 
>
> Thanks in advance for your clarification.  
>
> Regards,
> Torstein
>
>
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