[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

[Paolo Giannozzi]

On Jul 25, 2012, at 12:20 , Franklin Zhan wrote:

> since O2 is not a magnetic system

I beg your pardon?

> > You seem not to be a chemist...:-)
> > The ground state of an O2 molecule is a triplet one, with 7 up  
> valence electrons and 5 down.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222