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[Thierry Deutsch <thierry.deutsch@cea.fr>]

Dear Silvio,

        Matthieu is right: There is no perturbation theories 
implemented in wavelets. We can calculate vibrational frequencies  for 
molecules by finite difference.


Best Regards,

                        Thierry Deutsch


Silvio a Beccara a écrit :
> Dear prof. Verstraete,
>
> thank you very much.
>
> Kind regards
>
> Silvio a Beccara
>
>
>   
> > none of the perturbation theories are implemented in wavelets (yet).
> > For the third derivatives with norm conserving PSP, they are
> > implemented for the following:
> > * 3 derivatives wrt E field
> > * 2 wrt E field and one atomic position
> > See the tutorials on response function calculations of Raman spectra
> > http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lesson_nlo.
> > html
> >
> > Matthieu
> >     


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Thierry Deutsch                                                        
Laboratoire de simulation atomistique (L_Sim)
INAC/SP2M                                       Tél:(33) 04 38 78 34 06
C.E.A.Grenoble                                  Fax:(33) 04 38 78 51 97
17, rue des Martyrs                       mailto:Thierry.Deutsch@cea.fr
38054 GRENOBLE CEDEX 9 FRANCE                  http://inac.cea.fr/L_Sim
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