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ASCII Output Files with Atomic Coordinates
You may want to have a special result file
that contains the atomic coordinates corresponding to all the geometries
processed in the calculation, for instance to feed it to a 'movie' generator to
display the development of an optimization run. This is regulated with the key FILE:
FILE filetype filename { filetype2 filename2 }
filetype
Specifies the format of the output. Currently supported are
three varieties: MOPAC, mol and xyz
filename
The file to which the output is written; the file should not yet
exist. The name may include a full or relative path with respect to the
directory where the calculation runs.
The same input record may contain any number
of pairs-of-arguments, for instance to specify that both a mol-type and a xyz-type result file are to be generated. The key
may also occur more than once in the input stream, in which case the argument
lists are effectively all concatenated (by the program).
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