Q-Chem Webinar 2

Using the IQmol interface to Q-Chem

Presented by Andrew Gilbert on

Dr. Andrew Gilbert obtained his BSc (Hons) at Massey University, NZ and his PhD from the University of Cambridge under the supervision of Peter Gill. After a postdoctoral research position with Jonathan Hirst at the University of Nottingham he rejoined Peter Gill’s research group at the Australian National University as a Research Officer. It was during his time at the ANU that he started developing the IQmol program and he remains the lead developer to this day. Andrew has had a long association with Q-Chem which dates back to the mid 1990s, but only formally joined the Q-Chem staff in 2017.


Abstract

This webinar provides an introduction to using IQmol as a graphical front end to the Q-Chem package. After a brief overview and historical background, the bulk of the presentation is in the form of a demonstration highlighting some of the features of IQmol 2.1, the most recent release at the time of this webinar. The demonstration covers the entire workflow from building a molecule, setting up and submitting a Q-Chem calculation, and analyzing the results including how to plot surfaces and animate frequencies and reaction pathways. Particular attention is given to configuring servers for running Q-Chem calculations both locally and on remote machines.