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Up Directory CCL 14.01.15 Webinar Presentation by Prof. Nick Besley, entitled "Studying X-ray Absorption Spectroscopy With Q-Chem"
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Date: Thu Dec 26 15:24:40 2013
Subject: 14.01.15 Webinar Presentation by Prof. Nick Besley, entitled "Studying X-ray Absorption Spectroscopy With Q-Chem"
Time:  1pm - 2pm EST

The spectroscopy of core electrons has a long history and is used in many areas of research. 
The spectroscopy of core electrons offers a number of advantages over analogous techniques in 
the ultraviolet region. The spatially local nature of the core orbitals and large energy difference 
between core orbitals of different elements means that the spectroscopic techniques can provide 
an atom specific probe of electronic structure. Furthermore, in recent years there have been 
considerable advances in the quality and availability of X-ray sources, providing spectroscopy 
in the X-ray region with a richness in structure that can match more traditional spectroscopy in 
the ultraviolet region.

Theoretical calculations play an important role in the analysis and interpretation of experimental 
spectra.  This Webinar will focus on the calculation of x-ray absorption spectroscopy within the 
framework of time-dependent density functional theory (TDDFT). The additional factors that need 
to be considered, and problems encountered when computing x-ray absorption spectroscopy 
compared to a TDDFT calculation to determine valence excited states will be discussed and the 
solutions available in the Q-Chem software will be described.
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