[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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