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The data-file

This section is aimed at the complete novice -- someone who knows nothing at all about the structure of a MOPAC data-file.

First of all, there are at most four possible types of data-files for MOPAC, but the simplest data-file is the most commonly used. Rather than define it, two examples are shown below. An explanation of the geometry definitions shown in the examples is given in the chapter ``GEOMETRY SPECIFICATION''.



Subsections

root 2003-07-07