| 11:18:55 AM PDT - Wed, Jul 17th 2013 |
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Quote:Yoyo Jun 26th 11:36 amHi,
So my question is how does NWChem handle this situation, discard the extra s-type function or keep it?
if keep it, will it introduce the linear dependency problem making the basis set overcompleteness?
Thanks,
When using cartesian basis sets, NWChem will keep all the 6 components and, yes, this can easily introduce problems of
linear dependence in condensed systems (e.g. metallic clusters).
To avoid this kind of problems, my suggestion is to switch to spherical basis sets (available in NWChem as well).
Cheers, Edo
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