Q-Chem Webinar 12

What's New in Q-Chem 4.1

Prof. Martin Head-Gordon
Presented by Prof. Martin Head-Gordon on

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), the American Chemical Society Fellow (2012), and most recently, the Schrödinger Medal of WATOC (2020).


Abstract

This webinar summarizes 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!