| 5:19:37 PM PDT - Fri, Sep 28th 2012 |
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The current grid code of NWChem is designed so that if a bq is charged, no grid is assigned.
(I think that the rationale was that bqs with grids are used in BSSE calculations and they don't
have a charge, bqs with charges are point charges, instead).
We will try to see if we can modify the code to accommodate charged bqs with grids.
However, I would like to understand better what you are trying to get.
I don't quite see the difference between using a bqh charged and a real hydrogen atom ...
Let's see the following example:
1) let first try the h2+ molecule, e.g.
charge 1.
geometry
h 0. 0. 0.
h 0. 0. 1.
end
2) the let's replace the second hydrogen with the charged bq
charge 1.
geometry
h 0. 0. 0.
bqh 0 0 0 charge 1.00 mass 1.007825
end
The result is that if you try a HF calculation, the energy are exactly the same, i.e. the charged bqH
behave in the same way as a real hydrogen atom
Please let me know if this example has anything to do with what you are trying to accomplish.
Cheers, Edo
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