Author Topic: TmoleX 2D isoplot value  (Read 96 times)


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TmoleX 2D isoplot value
« on: May 10, 2021, 09:19:52 AM »

I was wondering if it's possible to export the values used to generate the 2D isoplot molecular orbitals in TmoleX? I would like to use the data for further analysis beyond visual inspection. If it's not possible in TmoleX is it possible in any other molecular orbital visualizing program?

Thanks for your help.


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Re: TmoleX 2D isoplot value
« Reply #1 on: May 17, 2021, 04:32:33 PM »

TmoleX generates the 2D plot from the 3D raw data. The 2D values are not stored to disk and are thus not accessible from outside TmoleX. The 3D data, however, can be exported (from the command line version of Turbomole) to several different formats like cub or even plain text numbers which can be imported in any program that reads in structured text. See fmt= option of the $pointval keyword.