| 10:53:58 AM PDT - Sat, Aug 4th 2012 |
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Hi Edo,
That works fine, thanks. Performance wise there is little difference between this and putting in the localised basis sets as I described above... but I can be much more confident about the influence an approach like you have described is having in a physical sense.
Thanks for all your help.
For anyone else who reads this, there are limits on the range for the "tiny charge".
For charge >= 1e-8, an error occurs due for a non-integral number of electrons
For charge <= 1e-21, the ghost atom error persists.
Andy
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