[CP2K-user] Use of Multiplicity and BS keywords in CP2K

ravi... at gmail.com ravi... at gmail.com
Fri Jan 18 01:10:02 UTC 2019

Hi everyone!

I am a new user of CP2K. I have a question on how to properly set up the BS 
keyword with the multiplicity keyword. I have a MOF system with a metal 
nanoparticle. Metal is gold which has one unpaired electron. The MOF system 
is overall neutral and a closed shell system. But the nanoparticle is a 
open shell system with a multiplicity of 3. I need to make one system where 
nanoparticle is incorporated within the MOF where the overall multiplicity 
is 3. So I am using the following keywords. 


In this case do I need to set up only the multiplicity keyword or do I need 
to set up both multiplicity and the BS keywords? Here I am using the 
Cp2K 2.6.1 version so I assume I have to set the BS keyword and not the 
magnetization keyword which is for newer versions. Please correct me if I 
am wrong. 

In one older post I saw that if the system multiplicity is 3 one need not 
to set BS keyword and if we want it to be a singlet then we need to specify 
the BS keyword. Therefore, I got confused with the use of the BS keyword as 
when to use it. 

If I need to use BS keyword do I need to specify the BS/ALPHA and BETA only 
for metal atoms or do I need to specify that to all other atom types?

Any help would be much appreciated!

Thank you very much!
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