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

[Franklin Zhan]

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
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