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Up Directory CCL 13.12.11 Webinar Presentation by Prof. Martin Head-Gordon entitled, "What's New in Q-Chem 4.1?"
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Date: Mon Dec 2 09:19:38 2013
Subject: 13.12.11 Webinar Presentation by Prof. Martin Head-Gordon entitled, "What's New in Q-Chem 4.1?"
"In this webinar, I will do my best to summarize some of the most useful and most interesting 
developments that have been incorporated into the most recent major release, version 4.1, of the 
Q-Chem quantum chemistry software package. Q-Chem is an open teamware project that includes 
on-going contributions from numerous academic groups as well as the company itself. A total of 
about 200 active developers leads to a steady stream of exciting advances, that enable faster 
calculations, as well as some entirely new types of calculations. A selection of these advances, 
along with sample chemical applications will be presented. While not wishing to give away all of 
the content in advance, the topics will include new OpenMP parallel capabilities for density 
functional theory, improved functionals including M11, new path-finding methods to help explore 
potential energy surfaces, improved intermolecular decomposition analysis methods, the restricted 
active space spin flip approach, and possibly more!"    Prof. Martin Head-Gordon

Martin Head-Gordon is the Kenneth S. Pitzer Distinguished Professor of Chemistry at the 
University of California at Berkeley and the Scientific Advisor to Q-Chem, Inc. Dr. Head-Gordon's 
research group centers on the development of new electronic structure theory methods, and their
implementation as efficient computer algorithms. He is recognized with many awards, such as the 
Medal of the International Academy of Quantum Molecular Sciences (1998) and his election to the 
American Academy of Arts and Sciences (2011) and the American Chemical Society Fellow (2012).

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