[Pw_forum] dos
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Fri May 8 18:18:59 CEST 2009
On Fri, 2009-05-08 at 09:06 -0700, Jonas Baltrusaitis wrote:
> arbitrarily anything is meaningless. I was asking exactly about summing
> equivalent atom orbitals, say C2s or O2p.
but those two C 2s orbitals have to be in an
_equivalent environment_, too.
> Now the paper below talks about a uniform surface. I am working on
> molecular crystals, where pretty much every atom will have different
> environment, repeated in 3-D. Would summing those PDOS for elements be
> meaningful then?
not over elements per se. consider an ethanol molecule. the two
carbons will have very different environments.
axel.
> Jonas
>
--
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Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
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tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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