Re: [Gausssum-help] Automation of .log Analysis

[Noel O'B. <bao...@gm...>]

If you only want to calculate the HOMO-LUMO gap, just use cclib
directly or by looking at the "data" variable in the script I pointed
to. This contains the orbital energies and the location of the HOMO.

- Noel

On 26 January 2017 at 15:40, Marvin GMX <ma...@gm...> wrote:
> Hello,
>
>
>
> I would like to know how I can automatically create the orbital_data.txt
> file for multiple .log file. I need this to further extract HOMO/LUMO gaps..
> I already created a subdirectory gausssum3 for every .log file and placed it
> in there.
>
> So I want to write a batch script and not use the the GUI. I once
> automatized EDDM but here I only needed to run eddm.py in my script.
>
> Which .py do I have to initiate to create a orbital_data.txt for each .log
> and where in the python code can I specify the path to the .log file?
>
>
>
> Best regards,
>
> Marvin
>
>
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