From NWChem
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| 5:57:57 AM PDT - Tue, Oct 22nd 2013 |
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I am attempting to do a geometry optimization and output the optimized coordinates. I use the "xyz" flag, but the coordinate file is not created. The job runs through succesfully; it just doesn't create a coordinate file as I expect it to. My input file is:
start
md
system test
noshake solute
end
basis
* library 6-311G*
end
dft
xc b3lyp
end
qmmm
region all
density espfit
xyz foo_output_coords
end
task qmmm dft optimize
In the end, there are no files with the tag "foo_output_coords". Do I need an additional command to direct it to write out the coordinate file using that tag?
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