charged system with CP2K

[S. Ling]

Hello all,

I have a charged system with two fragments, and I want to put the
excess charge on one fragment rather than the whole system (e.g. put
the excess charge on LUMO+1 orbital of the original neutral system
rather than put it on the default LUMO orbital of the original neutral
system. Is it possible to do this in CP2K? I checked the manual of
CP2K, it seems it might be possible to set the charge for one fragment
of the system with the CONFIGURATION keyword under the route of
__ROOT__%FORCE_EVAL%BSSE. Could any one tell me how to do this for my
case (suppose I have two fragments in my system)? There is a similar
example in the tests which are included in the original source code
package of CP2K (../cp2k/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp), the
inputs are as following, could any one how to understand the
"CONFIGURATION" part?

Thank you very much!

Jon

***********************************************************************************************************
 &BSSE
   &FRAGMENT
     LIST 1 3
   &END FRAGMENT
   &FRAGMENT
     LIST 2 4 5
   &END FRAGMENT
   &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
   &END
 &END BSSE