TURBOMOLE Users Forum

Forum General => TURBOMOLE Forum General => Topic started by: inozerox on August 17, 2017, 06:34:57 PM

Title: wfn files
Post by: inozerox 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
Title: Re: wfn files
Post by: Arnim 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