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wfn files
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inozerox:
Hello everyone
I need to generate a wfn file from my output files. Does TURBOMOLE have any functionality that allows that, without doing a single point calculation using the script $wfn in the control file?
What do you recommend me to do?
Cheers
Arnim:
Hello,
you can run 'ridft -proper' to bypass the SCF cycle or the new proper tool.
Cheers,
Arnim
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