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 ?????? ?? 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 > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien