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

[Filipe Camargo Dalmatti Alves Lima]

Dear Giuseppe,

Your are right, I am a physicist! Also, I completely forgot about the O2
fundamental state.
Thank you for reply and for your correction! :-)

Best regards all,

Filipe

On Wed, Jul 25, 2012 at 8:42 AM, Franklin Zhan <zhanhit at hotmail.com> wrote:

>  Many thanks to you guys. I learned a lot today.
>
>
> Best regards,
>  ------------------------------
> Franklin  Zhan
>
> Ph.D student
> School of Mechanical and Aerospace Engineering,
> Nanyang Technological University, Singapore.
>
>
>
>
>
> > Date: Wed, 25 Jul 2012 13:15:01 +0200
> > From: carlo.nervi at unito.it
>
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface
> >
> > 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
> >
> > --
> > ------------------------------------------------------------
> > Prof. Carlo Nervi carlo.nervi at unito.it Tel! :+39 0116707507/8
>
> > Fax: +39 0116707855 - Dipartimento di Chimica, via
> > P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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-- 
_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 8249-4628 (TIM)
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