Video introductions to GaussView/Gaussian09

Video's made by Jeff Yarger at Arizona State University

Introduction to Electronic Structure Calculation Software

First Example of Building Molecule in Gaussview

Example of Thermochemistry Calculation in Gaussian 09

Using Gaussview to prepare an input with counterpoise correction

Video made by Luca De Vico

Peer instruction questions for DFT

Peer instruction questions for DFT from molmodbasics

Readers of this blog will know I am a fan of using peer instruction in teaching and I am happy to say that, as of this week, I am using peer instruction instruction in all the courses I contribute to.  This week I covered DFT in our Computational Chemistry course (which is the only week I currently contribute).

In the past I have always lectured, straight from the DFT section in my book, which the students get a copy of beforehand; all because I simply couldn't think of good multiple choice questions.  But now I use Socrative for polling, which has a very nifty "short answer" option: I ask a question, the students discuss and type in their answer, once finished they then get to vote for their favorite answer, and, once finished, I discuss some of the answers (including why some answers are wrong).  You can see the questions I asked above.

Of course this means the students have to prepare for class beforehand.  I had them read the electron correlation and DFT sections from my book, a perspective article by Kieron Burke, and the DFT chapter from Frank Jensen's book.  In addition they had to watch David Sherrill's video lecture on DFT:


I am very happy with the way the process went.  I'll definitely do it this way from now on.

Computational Chemistry Highlights: September issue

The September issue of Computational Chemistry Highlights is out.

CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.

Table of content for this issue features contributions from CCH editors Steven Bachrach, G. Andres Cisneros, and Jan Jensen:

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

A simple, exact DFT embedding exchange

Dynamics, transition states, and timing of bond formation in Diels-Alder reaktions

The Last Globally Stable Extended Alkane

Dispersion corrections and bio-molecular structure and reactivity

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