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Up Directory CCL 13.03.26 Webinar: "MP2 Methods in the Q-Chem Software Package "
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Thu Mar 14 14:11:32 2013
Subject: 13.03.26 Webinar: "MP2 Methods in the Q-Chem Software Package "
Title: "MP2 Methods in the Q-Chem Software Package"
Presenter: Prof. Daniel Lambrecht, University of Pittsburgh
When: Tuesday, Mar 26, 2013, 2:00 PM - 3:00 PM EDT
Duration: 1 hour
Registration: https://attendee.gotowebinar.com/register/5283386816927543040

Summary:

Q-Chem contains a large collection of MP2 methods, which are the cheapest 
ways to rigorously incorporate electron correlation (including the 
van-der-Waals interaction) in an electronic structure calculation.  
They include the resolution-of-the-identity MP2, scaled-opposite-spin MP2,
dual-basis MP2, optimized-orbitals scaled-opposite-spin MP2, etc.  In 
this presentation, we will review these methods, with a special focus on 
their cost, accuracy and applicability.   We will finish with a brief 
discussion of double-hybrid density functionals (DHDFs).


About the Presenter:

Daniel Lambrecht is an assistant professor of Chemistry at the University 
of Pittsburgh.  He obtained his Ph.D. in Theoretical Chemistry from the 
University of Tubingen in 2008, where he developed efficient MP2 methods 
and received the Award for best PhD in Chemistry & Pharmacy in 2007. From
2008 to 2012, he was a postdoctoral fellow at the University of 
California at Berkeley, where he continued his development of fast MP2 
methods while working on the quasiclassical trajectory method for 
incorporating vibrational effects into ab initio molecular dynamics 
simulations. His group at Pittsburgh focuses on: (a) developing new 
reduced scaling quantum chemistry approaches; and (b) computational 
catalysis.
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