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Hi Mike,

Thanks for that thorough response and explaining the issue.
It's generated some discussion amongst my peers so it's good to put it out here and I, amongst others I'm sure, will keep it in mind...

Cheers,

Yasmine

Hi Mike, Forgive my naivety, but it feels like there's a catch to doing this that I'm missing...? If the charge density can be accumulated for a single atom in a finite system, I would have thought a molecule is not much more beyond that. If there is a known complication it would be great to be made...

Hi,
I notice in the manual it is said that for the charge density expectation value, "This can only be done for periodic systems and finite single atoms at the moment; the finite molecule case has not been implemented."
Any ideas whether this will be implemented in the near future?
Thanks.