Can someone help me for arranging the orbital number (alpha and beta) in Turbomole programme?

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Pablo Mtz

I'm not a Turbomole user, but this can be solved with a python or shell script. You may ask ChatGPT to create a python script to arrange the output as you want.

Best, Pablo

Jürgen Weippert

Do you want to assign orbital occupations?

That can be done via the "define" routine as described in section 4.3.2 of the manual:

https://www.turbomole.org/wp-content/uploads/2019/10/Turbomole_Manual_7-4.pdf

If not, what do you mean by "arranging orbital numbers"?