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