| 12:48:19 PM PDT - Mon, Apr 27th 2015 |
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Within the geometry block, you can specify an arbitrary nuclear charge for each atom. The charge directive is then used to set the number of electrons in the system with the constraint that the number of electrons must be an integer. So it is possible for the total charge of the systems to be non-integer, but the number of electrons must always be an integer.
For example:
geometry
H 0.0 0.0 -0.5 charge 1.25
H 0.0 0.0 0.5 charge 1.25
end
charge 0.5
would simulate H2 with 2 electrons and a total charge of 0.5
Best,
Sean
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