TURBOMOLE Users Forum

TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: LCLTurboUser on May 10, 2021, 09:19:52 AM

Title: TmoleX 2D isoplot value
Post by: LCLTurboUser on May 10, 2021, 09:19:52 AM

Hello,

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.

Title: Re: TmoleX 2D isoplot value
Post by: uwe on May 17, 2021, 04:32:33 PM

Hello,

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.