BSSE calculation of charged system

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Miriam Jasmin Pougin

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Apr 11, 2023, 5:12:58 AM4/11/23
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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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