Computational Chemistry 1.1 - XYZ File Format

Short lecture on the XYZ file format.

Molecules can be represented as a set of 3-d Cartesian points where the centers of their nuclei lie. Each atom has 3 coordinates (x, y, z) for a total of 3N coordinates of the N atoms. The xyz format represents these efficiently in a file.

Notes Slide: http://i.imgur.com/ix0lkxp.png

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