[Pw_forum] ESR g-tensor calculation

[Ari P Seitsonen]

Dear Andras,

   We are about to finish an implementation of the g tensor; we are 
currently testing and cleaning up the code (the first test cases work 
pretty satisfactorily, but we have not tested the robustness etc). We hope 
to be ready for a release in 4-8 weeks, the latest.

     Greetings from Sunny Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Thu, 30 Aug 2007, stirling andras wrote:

>
> Dear espresso users,
>
> I would like to ask if it is possible to
> calculate g-tensor for ESR spectra, using the espresso package?
>
> The mailing list has one note from last year about the implementation
> of the Pickard-Mauri method. I would like to know
> if it works and if yes, what are the keywords to obtain
> the g-tensor for a system containing unpaired spin(s)?
>
> Thank you for your attention,
>
> Andras Stirling
> Department of Theoretical Chemistry,
> Chemical Research Center, Budapest, Hungary
>
>
> -- 
> stirling andras <stirling at chemres.hu>
>
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