[CP2K-user] [CP2K:18648] BSSE calculation of charged system

['Miriam Jasmin Pougin' via cp2k]

Hello, 
I want to run a BSSE calculation for two charged fragments:
fragment 1: a MOF with a net charge of -8 (multiplicity 1)
fragment 2: an ion with a charge of +1 (multiplicity 1)
If my understanding is correct, ghost atoms have zero nuclear charge and 
only support a basis set. So I defined the following configurations
- fragment 1 real: charge -8
- fragment 2 real: charge +1
- fragment 1 real, fragment 2 ghost: charge -8
- fragment 1 ghost, fragment 2 real: charge +1
- fragment 1 real, fragment 2 real: charge -7
Which gives me the following error: 'Use the LSD option for an odd number 
of electrons'
Can someone tell me what the problem is? Running a geometry optimisation 
for this complex with a net charge of -7 and a multiplicity of 1 worked 
fine. I also attach the code snippet for the BSSE section. Thank you in 
advance

   &BSSE

      &CONFIGURATION

         CHARGE -8

         GLB_CONF 1 0

         MULTIPLICITY 1

         SUB_CONF 1 0

      &END CONFIGURATION

      &CONFIGURATION

         CHARGE 1

         GLB_CONF 0 1

         MULTIPLICITY 1

         SUB_CONF 0 1

      &END CONFIGURATION

      &CONFIGURATION

         CHARGE -8

         GLB_CONF 1 1

         MULTIPLICITY 1

         SUB_CONF 1 0

      &END CONFIGURATION

      &CONFIGURATION

         CHARGE 1

         GLB_CONF 1 1

         MULTIPLICITY 1

         SUB_CONF 0 1

      &END CONFIGURATION

      &CONFIGURATION

         CHARGE -7

         GLB_CONF 1 1

         MULTIPLICITY 1

         SUB_CONF 1 1

      &END CONFIGURATION

      &FRAGMENT

         LIST 1..844

      &END FRAGMENT

      &FRAGMENT

         LIST 845..855

      &END FRAGMENT

   &END BSSE

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