[CP2K-user] questions about section of bsse input

shixun sun suns... at gmail.com
Mon Jun 1 12:19:36 UTC 2020


Dear CP2K communities,
 I search the google group for BSSE problems and found the inp of 
BSSE(OH-H2O) in the data dictionary under the guidance. and I  attached it 
with this letter. There are somethings that still confused me.
1. As for the system of OH-H2O which already demonstrated by the developer 
of CP2K, the configurations are four. but in the input, it's only 2 
fragments. And I was confused with the GLB_CONF (1 0) and   SUB_CONF 1 0, 
Could someone explain the meanings of 1 and 0 in the glb_conf for me? And 
what's the rule to set 1 and 0 in the glb_conf and sub_conf and the 
quantity of configuration part?
2. the OH seems to be charged when importing the coordination into some 
visualized software. But in the input, they all 0. And the OH seems to have 
odd electrons but in the multiplicity they all 2. 
   &CONFIGURATION
     GLB_CONF 1 0
     SUB_CONF 1 0
     CHARGE 0
     MULTIPLICITY 2
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 0
     CHARGE 0
     MULTIPLICITY 2
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 0 1
     CHARGE 0 
     MULTIPLICITY 0
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 1
     CHARGE 0 
     MULTIPLICITY 2
Can anyone help me?  Any answer will be appreciated
Millions of thanks for your reply!!!
BEST
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