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Article ID: 1569 - Last Modified:

Running fukui.py from the command line fails with the error:

ERROR: Please specify a single input structure file
(it is allowed to contain multiple structures)

What is the problem?

This script is run via jaguar batch, which requires that options with values are specified as -option=value rather than -option value. So, for example, you must use -jobname=myfukuijob rather than -jobname myfukuijob.

Keywords: Jaguar, Fukui function

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