20 May 2019

CompChem 03: Choice of Theoretical Method

In-Class Activity

Submitted by Joanne Stewart, Hope College

This is the third in a series of exercises used to teach computational chemistry. It has been adapted, with permission, from a Shodor CCCE exercise (http://www.computationalscience.org/ccce). It uses the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

In the exercise, students compare the computational results (structures and energies) for different theoretical methods and basis sets.

The exercise provides detailed instructions, but does assume that students are familiar with WebMO and can build molecules and set up calculations.


Learning Goals: 

Students will be able to:

  1. Compare computational results (energies and structures) for different combinations of theoretical method and basis set.
  2. Describe the tradeoff between computational “expense” and accuracy of computational results.
Equipment needs: 

Students need access to a computer, the internet, and WebMO (with Mopac and Gaussian). Students work on their own laptops, or it can be done in a computer lab.

Implementation Notes: 

I use this as an in-class exericise. Students bring their own laptops and access our institution's installation of WebMO through wifi.

Time Required: 
50 minutes
Evaluation Methods: 

This exercise often takes longer than 50 minutes, so I allow students to finish it at home and ask them to turn in the completed handout at the beginning of the next class.

Evaluation Results: 

Student work is typically complete and correct because they have completed most of it in class.

Creative Commons License: 
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