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

[Carlo Nervi]

Il 25/07/2012 12.41, Franklin Zhan ha scritto:
> ...However, O2 molecule is not magnetic material, thus I do not
> know why we need to take the spin polarization into consideration.

You have to review some chemistry...
Try to have a look here:

http://www.youtube.com/watch?v=Isd9IEnR4bw

Carlo Nervi

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