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/ > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- _________________________________________ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones: (11) 3091-6881 (USP) (11) 8249-4628 (TIM) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120725/4f5926cb/attachment.htm
