Author Topic: wfn files  (Read 356 times)

inozerox

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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

Arnim

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Re: wfn files
« 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