About the init guess

jjf_... at yahoo.com.cn jjf_... at yahoo.com.cn
Thu Apr 4 08:02:55 UTC 2013

Hi, evergybody, 

I want calculate a O2 molecule adsorbed by a Au clusters. It is well know 
that the multiplicity of O2 is 3. In my calculation, The O2 is separated 
from Au cluster by about 0.4nm. I use UKS and MULTIPLICITY 3 in my inp file 
and then to optimize the geometry. However, I get an energy that is high 
than the sum of isolated Au cluster and O2 molecule. I think maybe cp2k 
generates a wrong init guess for my object. It means that when I set the 
multiplicity to 3, the O2 maybe get a siglet state and Au cluster is a 
triplet. The question is how I hold  two unpair electons on O2 other than 
Au clusters? (I think maybe I can do two jobs for O2 and Au clusters, 
respectively, and then use their WFN to generate one new WFN as the init 
guess for O2+Au cluster. However, I don't know the structure of WFN files.)


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