Q-Chem Webinar 2
Using the IQmol interface to Q-Chem
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.
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.