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Up Directory CCL 12.12.13 WEBINAR: Studying Excited States and Open-Shell Species with EOM-CC Methods, Anna Krylov, 3PM EST, Dec 13, 2012
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Date: Thu Nov 29 21:39:50 2012
Subject: 12.12.13 WEBINAR: Studying Excited States and Open-Shell Species with EOM-CC Methods, Anna Krylov, 3PM EST, Dec 13, 2012
Title: Studying Excited States and Open-Shell Species with Q-Chem: A Friendly Guide to EOM-CC Methods
Presenter: Prof. Anna Krylov
When: 3:00 pm EST on Thursday, December 13, 2012
Duration: 1 hour


QChem features a large set of methods targeting electronically excited and open-shell species. 
This webinar will focus on equation-of-motion coupled-cluster (EOM-CC) family of methods. 
EOM-CC is a robust single-reference methodology capable of describing complex multi-configurational 
wave-functions encountered in excited states, diradicals, triradicals, bond-breaking, and charge-transfer 

The presentation will begin with a general overview of EOM-CC formalism, illustrate its capabilities by examples, 
and then focus on practical aspects of performing EOM-CC calculations with Q-Chem. Suggested preliminary reading: 
"Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's 
guide to Fock space", Ann. Rev. Phys. Chem. 59, 433 (2008).


Dr. Anna Krylov ( is a Professor of Chemistry at 
the University of Southern California and a board member of Q-Chem, Inc. Her research group focuses on
theoretical modeling of open shell and electronically excited species, and she is especially known for
her invention of spin-flip methods. She has been recognized with many awards, such as the 2007 Dirac award
from the World Association of Theoretical and Computational Chemists, the 2011 F.W. Bessel Research Award
from the Humboldt Foundation, her election to the Fellows of the American Physical Society in 2011, 
and the 2012 Theoretical Chemistry Award from the Physical Chemistry Division of the American Chemical Society. 
In late November, she delivered the 2011 Lowdin Lectures in Sweden.
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