Dear Sarah,
what properties are you interested in, exactly?
What property depends on the amount of atoms?
I see no reason to divide by 2 in your case anyhow.
Because 0.75+1.25=2 e per 2 H atoms
Sorry for a late reply.
Qatom of boron is 3.826,is it wrong?
There is nothing wrong here. You should not get integer charges if this
is what disturbs you.
The algorithm of division of charge density into basins belonging to
different atoms can vary. Mulliken is based on counting the populati
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