[Pw_forum] dos

[Axel Kohlmeyer]

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
> 


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.