Webinar 31: IQmol Intricacies

IQmol is a molecular visualization package that provides a convenient interface to the Q-Chem program. In a previous webinar - IQmol for beginners - Prof. Peter Gill covered the basic functionality of setting up, running and analyzing the results of Q-Chem calculations. This webinar will take off the training wheels and explore some of the more advanced capabilities of IQmol including analyzing excited states, animating orbitals and setting up transition state search calculations. About the Presenter: 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. INDEX OF TOPICS 1:40 Beginning of presentation - introduction 4:54 Calculation and analysis of excited states 21:18 Isotopic substitution for frequencies 30:46 Plotting ESPs from Q-Chem 41:15 Finding transition states using the freezing string method 52:03 Making movies