[Pw_forum] dos

[Davide Ceresoli]

yaldaa kh wrote:
> 
> dear all
> after such considerable discussion my problem to project dos to 
> molecular (not atomic) orbital (specially antibonding ) has not solved. 
> Please anyone explain to me.
> thanks
> yalda
> 
> 
Dear Yalda,
     you can have a look at this paper:

Vibrational recognition of adsorption sites for CO on platinum-and 
platinum-ruthenium surfaces
Dabo I., Wieckowski A., Marzari N.
Journal of the American Chemical Society 129, 11045-11052 (2007)

DOI: http://dx.doi.org/10.1021/ja067944u

HTH.

Davide


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   Davide Ceresoli <ceresoli at mit.edu>
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