8 Mar 2009

Basics of Computational Chemistry

Five Slides About

Submitted by Lori Watson, Earlham College

I would use this VERY brief introduction to computational chemistry in my inorganic course to preface a computational based assignment.  While one learning goal for such an assignment might be familiarity with WebMO/Gaussian, understanding the background and theory of computational chemistry would generally be beyond the scope of the inorganic course.  However, I certainly want students to have some idea of what they are doing when they perform a calculation (optimization and frequency analysis of metal carbonyls, for example).  I've also included here handouts I use to explain how to use WebMO and the "about computational chemistry" I include in the student's lab handouts

Learning Goals: 

A student should be able to explain what computational chemistry is and have a basic understanding of what choosing a method and a basis set means.  He or she should also gain a basic understanding of how Gaussian (or another computational chemistry program) "finds" the best geometry for a minimum or transition state.

Implementation Notes: 

Please see the instructors notes attached below.

Evaluation Methods: 

These resources are used to introduce computational chemistry and have students begin their own calculations in a lab or problem set setting (activities elsewhere on this site).  Student learning is assessed by how much understanding of what computational chemistry is as demonstrated by laboratory write-ups.

Evaluation Results: 

In our curriculum, this is generally the first introduction students have to computational chemistry.  Those students less comfortable with "jumping right in" with new computer programs can get stuck in the mechanics of submitting jobs.  The WebMO interface to Gaussian greatly reduces the need to  teach command line interface skills.  Students typically need to do several calculations (in Inorganic and P-Chem classes) to really gain an understanding of what all the method and basis set choices mean.

Creative Commons License: 
Creative Commons Licence


There was a problem with the instructors guide, so I reuploaded it.


This was great. I used the powerpoint in my Advanced Inorganic class this semester. The students enrolled in the course have some background on computational chemistry because they are required to take second semester P-Chem.


Lori, I created a "resource guide" booklet for my students enrolled in the course. I will send it to you. It includes the document "What is computational chemistry? Handout from Wikipedia.


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