Q-Chem Webinar 8

An Overview of the Minnesota Exchange-Correlation Functionals for DFT Calculations with Q-Chem

Roberto Peverati
Presented by Roberto Peverati on


Abstract

Kohn--Sham density functional theory is, in principle, an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange--correlation (xc) functionals. One of the objectives of the work of Prof. Truhlar at the University of Minnesota has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading—as a long-range goal—to a functional with good accuracy for all problems, i.e., a universal functional.

Several meta functionals developed in Minnesota in 2005 and later have been given names of the form Myz or Myz-suffix, where yz denotes the year 20yz, and M denotes Minnesota or meta. These functionals are all parameterized against a broad range of chemical data. The success (or lack of success) of a given one of these functionals depends on the design of (or choice of) an appropriate functional form as well as the parametrization strategy (what data to use, how to weight the various items of data, and how to optimize linear and nonlinear). The main focus of this webinar will be to give a perspective on the available Minnesota functionals (M05, M05-2X, M06, M06-2X, M06-HF, M06-L, M08-HX, M08-SO, M11, M11-L) in Q-Chem, with particular emphasis on the most recent 2011 generation.