wfn files

[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