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

[Franklin Zhan]

Thanks for you reply.

Best regards,




Franklin  Zhan
Ph.D student
School of Mechanical and Aerospace Engineering,
Nanyang Technological University, Singapore.





Date: Wed, 25 Jul 2012 15:06:13 +0430
From: nazari at iasbs.ac.ir
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface

 Experimental results show that the stable ground stat  of
oxygen molecule is triplet(2s+1=3).
> 
> 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. 
> --- 
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy 
>
Phone +39-0432-558216, fax +39-0432-558222 
> 
> 
> 
> 
>
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