Computational Chemistry in the Classroom
Using Gaussian to illustrate theory.
Company:
Gaussian, Inc.
The basic approach followed when preparing material for lectures is generally something like the following, and student lab assignments will also include some or all of these steps:
- Sketch in the molecule and minimize the structure with a modeling packages like Chem3D Pro.
- Perform electronic structure calculations with an electronic structure program such as Gaussian 98.
- Examine the results of the Gaussian job, visualizing them as appropriate. Visualization options include:
- Examining optimized structures.
- Viewing and animating a series of structures as when following a reaction path computed by an IRC calculation.
- Plotting molecular orbitals and other volumetric data such as the electron density, electrostatic potential, spin density for radicals, and the gradient and the Laplacian of the electron density.
- Viewing isodensity surfaces and slices (cross sections) of these same properties.
- Painting the value of a second property on an isosurface of the electron density (for example, the value of the electrostatic potential plotted at each point on an .....
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