[CP2K-user] What does MULTIPLICITY 0 means?

[Torstein Fjermestad]

Dear Matt, 

The part you quote from the manual is very clear. 
What confuses me is that two lines further down it says "Default value: 0"
The multiplicity cannot be zero, so I wonder what the value 0 of the 
keyword MULTIPLICITY means. 

Thanks in advance for clarification. 
Regards,
Torstein
  

mandag 29. april 2019 17.19.19 UTC skrev Matt W følgende:
>
> 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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