counter charge

Jun chen... at
Wed Apr 22 16:13:21 UTC 2009

I just realised that the core correction is the charge added to the
original nucleus charge, not the target charge.

> (i) Suppose we have a H2 molecule consisting of one normal H atom and
> one fractional charged
> (say 0.1) H nucleus without basis set, the system still contains 2
> electrons (I saw it from output,
> It seems that the number of electrons is decided by the kind of
> element). Does it mean that the overall
> system carry a net charge (-1-1+1+0.1=-0.9)?

Here, the core correction should be -0.9 to get 0.1 charged nucleus.


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