From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Fri Nov 21 15:04:20 2014
Subject: 14.12.05 Webinar: "Accurate & Efficient Calculation of Non-Covalent Interactions using XSAPT"-UPDATED

Runs from 1:00 p.m. to 2:00 p.m. EST.

Summary:
Non-covalent interactions pose a challenge to electronic structure theory since van der
Waals interactions arise solely from electron correlation, yet low-level (DFT and MP2)
descriptions of van der Waals interactions rarely achieve chemical (~1 kcal/mol) accuracy.
I will describe the XSAPT family of methods for non-covalent interactions, which is based
on an extended (many-body) version of symmetry-adapted perturbation theory, which is
uniquely available in Q-Chem. These methods do achieve chemical accuracy in many
cases, yet because SCF iterations are required only on the monomers, XSAPT is actually
considerably cheaper than a DFT calculation for the collection of monomers, and comes
with a built-in energy decomposition.

Presenter: John Herbert
Prof. John Herbert obtained his Ph.D. from the University of Wisconsin at Madison, and
performed his postdoctoral research at Ohio State University and the University of California
at Berkeley. He is now an associate professor of Chemistry at Ohio State University and a
board member of Q-Chem. Prof. Herbert's group develops and applies new electronic
structure models and algorithms. He is especially known for his development of new density
functionals for studying excited states in gas-phase, macromolecules and condensed
phases, for his development of ab initio molecular dynamics algorithms, for his study of
solvated radicals, and for his development of implicit solvation models. Prof. Herbert has
been recognized with many awards, such as the Alfred P. Sloan Foundation Research
Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior
Faculty Award in Computational Chemistry.

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