Q-Chem Webinar 14

Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem

Presented by Prof. Ryan P. Steele on 2014-02-19

Ryan P. Steele is an assistant professor of chemistry in the Henry Eyring Center for Theoretical Chemistry at the University of Utah. His research group develops new electronic structure theory methods in the context of chemical dynamics, spectroscopy, and catalysis. This focus leads to applications in solar energy catalysis, biological ions, and fundamental studies of ion/radical solvation.

Abstract

This webinar covers the methodology available to Q-Chem users for making molecules move. While the "bread and butter" of Q-Chem remains its ability to solve for static electronic properties, many other quantities of interest involve the motion of nuclei. Real-time dynamics, anharmonic spectroscopy, and thermodynamic ensembles require the user to move beyond critical points and explicitly include non-local nuclear motion. The webinar will address features available in Q-Chem for both classical and quantum mechanical nuclear motion, including new features unique to Q-Chem that notably accelerate calculations for dynamics and sampling.