Thank you Mark,
But in the case of trifluoroethanol:
C(F) 0.5323 1
F -0.2057 1
F -0.2057 1
F -0.2057 1
C(H) 0.1263 2
H(C) 0.0825 2
H(C) 0.0825 2
O -0.6351 2
H 0.4286 2
The total charge is zero, but if we take the same pattern as for
ethanol, the charge group 1, for example, don't add to zero.
In the manual it says "When all chemical moieties have a net charge
ofzero, these jumps can be reduced by moving groups of atoms with net
charge zero, called charge groups, in and out of the neighbor list",
that's why I have this question.
Best regards
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