Submitted by Lori Watson / Earlham College on Fri, 06/20/2014 - 21:52

This summer, as I worked with four brand new research students on two different synthetic and computational research projects, I was again reminded how easy WebMO makes doing computational chemistry.  WebMO is an inexpensive (free for the basic version) graphical user interface that can be plumbed to a variety of computational packages. I use it (interfaced to Gaussian09) in my inorganic and physical chemistry classes in a variety of ways including investigating molecular geometry and symmetry and their relationship to spectroscopic properties and the calculation of reaction energies and transition states.  There are a number of LOs that use it on VIPEr (Periodic Trends and Modeling Molybdenuym Piano Stool Complexes for example) and almost any computational chemistry activity could be adapted.  Only one of my four research students had ever used WebMO before—but all were able to figure it out and start calculating research molecules within an hour of being introduced.  It allows the focus to be on learning what computational chemistry IS, and what questions we are trying to answer with it, without spending too much time at the beginning learning the mechanics of submitting jobs.   Students need no ability to work with Unix or command line interfaces.  They don’t even really need an ability to work with Z-matrices and input files for simple calculations.  They find it generally easy to draw molecules, easy to add additional keywords or basis sets, and easy to explore various computed properties.  It was a toss up whether students enjoyed giving each other Rorschach tests based on pictures of high-energy LUMOs or acting out various molecular vibrations more (somehow calculating a spreadsheet full of reaction enthalpies was slightly less fun).  This summer we even began to play with the new WebMO iPhone/Pad app which proved a great way to keep an eye on our jobs even while at the ballpark watching our local Richmond RiverRats!  Questions about how to get started using WebMO and computational chemistry in your courses or labs?  Post a question in one of the VIPEr forums and one of the VIPEr WebMO users will be sure to answer!

Chris Mullins / University of Kentucky

Thanks Lori!

I'll make it a point to give this a try here soon!

:)Chris

Thu, 06/26/2014 - 11:56 Permalink