Gaussian and GaussView Computation and Visualization Notes Page

Introduction:

Gaussian and GaussView Computation and Visualization Notes Page was designed primarily as an introduction to the computational chemistry class offered for graduate students at UMD. The main goal of this page is to provide the students with some "technical" suggestions on how to use electronic structure modeling programs for the computation of specific molecular properties. Since the presented "Notes" reflect only part of the class curriculum and belong only to the modeling of small molecules, and in particular, transition-metal complexes, all notes will involve only use of the Gaussian 03W program. From my point of view, it will be nice if students get a chance to read some books and start to use Gaussian or other electronic structure modeling programs first, and thus use these "Notes" only if necessary. In this respect, Exploring Chemistry with Electronic Structure Methods, written by Foresman and Frisch, is strongly recommended. I clearly understand, however, that the most students (and frankly, I was the same) would prefer to go over a simple manual and get the stuff done for the class as soon as possible. And so this is exactly what the "Notes" are for. Finally, I would greatly appreciate any comments or suggestions from the "Notes" readers.

Acknowledgement:

I would like to acknowledge Dr. Douglas Fox (Gaussian Inc.), Dr. Jeffrey Madura (Duquesne University), and Dr. Alex Nesterenko for help with the numerous questions I always have.

University of Manitoba
Department of Chemistry Home Page

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