[Wien] dipole transition matrix element

[Nikolay]

Dear Robert,
thanks a lot for the quick answer.
I am interested in p cores.
Is it standard version of the OPTIC program or your own modification?
If so, sould you please provide it somehow?
My e-mail address is smolentsev at mail.ru
Best regards,
Nikolay


Fri, 6 May 2011 14:42:25 +0200 письмо от Robert Laskowski <rolask at theochem.tuwien.ac.at>:

> Hi,
> I have a version of the optic program that can do this for s and p cores 
> states. 
> 
> Robert
> 
> 
> 
> On Friday 06 May 2011 14:27:31 Nikolay wrote:
> > Dear all,
> > I would like to calculate for simulation of RXES following matrix element:
> > <i|d|f>
> > where i is a core state, d is a dipole operator and f is a final state.
> > As far as I understand, I can calculate only square of this matrix element
> > 
> > |<i|d|f>|^2 using TETRA and XPEC as
> > |<i|d|f>|^2 = DOS * M
> > 
> > where DOS is dipole allowed density of states and M is a radial transition
> > probability. Is there any way to extract unsquared matrix element from
> > Wien2k simulation? Best regards,
> > Nikolay Smolentsev
> > --
> > Master student at
> > ID26, European Synchrotron Radiation Facility, Grenoble, France
> > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia
> > 
> > 
> > 
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> > Wien at zeus.theochem.tuwien.ac.at
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> 
> -- 
> Dr Robert Laskowski
> Vienna University of Technology, Institute of Materials Chemistry, 
> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
> tel. +43 1 58801 15675               Fax  +43 1 58801 15698
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