Hi Robert,<br><br>I am interested in this code as well. <br><br><div class="gmail_quote">On Fri, May 6, 2011 at 8:42 AM, Robert Laskowski <span dir="ltr"><<a href="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi,<br>
I have a version of the optic program that can do this for s and p cores<br>
states.<br>
<br>
Robert<br>
<div><div></div><div class="h5"><br>
<br>
<br>
On Friday 06 May 2011 14:27:31 Nikolay wrote:<br>
> Dear all,<br>
> I would like to calculate for simulation of RXES following matrix element:<br>
> <i|d|f><br>
> where i is a core state, d is a dipole operator and f is a final state.<br>
> As far as I understand, I can calculate only square of this matrix element<br>
><br>
> |<i|d|f>|^2 using TETRA and XPEC as<br>
> |<i|d|f>|^2 = DOS * M<br>
><br>
> where DOS is dipole allowed density of states and M is a radial transition<br>
> probability. Is there any way to extract unsquared matrix element from<br>
> Wien2k simulation? Best regards,<br>
> Nikolay Smolentsev<br>
> --<br>
> Master student at<br>
> ID26, European Synchrotron Radiation Facility, Grenoble, France<br>
> Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia<br>
><br>
><br>
><br>
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<br>
</div></div><font color="#888888">--<br>
Dr Robert Laskowski<br>
Vienna University of Technology, Institute of Materials Chemistry,<br>
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria<br>
tel. <a href="tel:%2B43%201%2058801%2015675" value="+4315880115675">+43 1 58801 15675</a> Fax <a href="tel:%2B43%201%2058801%2015698" value="+4315880115698">+43 1 58801 15698</a><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Huolin Xin, PhD Candidate<br>Muller Group<br>Cornell University<br><a href="http://xinhuolin.web.officelive.com/default.aspx" target="_blank">http://xinhuolin.web.officelive.com/default.aspx</a><br>
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