23 May 2019

Teaching Computational Chemistry

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Submitted by Joanne Stewart, Hope College
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Learning Objects

This is a series of in-class exercises used to teach computational chemistry. The exercises have been updated and adapted, with permission, from the Shodor CCCE exercises (http://www.computationalscience.org/ccce). The directions provided in the student handouts use the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

These exercises were tested using WebMO 18 and Gaussian 16. These will undoubtedly change over time, so updates and corrections to the exercises are welcome. Please leave comments and corrections in the comments sections of the LOs. 

I teach these as part of a junior-senior special topics course as Hope College. The course begins with group theory and molecular orbital theory, then moves over to computational chemistry.

You may want to start by adapting Rebecca Jones' 'Five Slides About' Computational Inorganic Chemistry lecture or Lori Watson's Basics of Computational Chemistry.

There are two more exercises I would like to add to the set. One is on transition state calculations and the other is on including solvent in calculations. They are in the works.