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wfn files
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Topic: wfn files (Read 7218 times)
inozerox
Full Member
Posts: 29
Karma: +0/-0
wfn files
«
on:
August 17, 2017, 06:34:57 PM »
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
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Arnim
Developers
Sr. Member
Posts: 253
Karma: +0/-0
Re: wfn files
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Reply #1 on:
August 22, 2017, 09:59:24 AM »
Hello,
you can run 'ridft -proper' to bypass the SCF cycle or the new proper tool.
Cheers,
Arnim
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