Author Topic: Add a Functional Shortcut to TmoleX menu  (Read 180 times)

Hypersphere

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Add a Functional Shortcut to TmoleX menu
« on: May 19, 2021, 07:51:03 PM »
I would like to add the wB97X-V functional to the "Favorites" list of functionals in the TmoleX menu. According to the Turbomole documentation, there is a shortcut available for this functional. I tried simply adding wB97X-V to the tmolexSettings.xml file, but the added functional did not show up in the TmoleX menu. How might I add this functional to the TmoleX menu? Thank you.

uwe

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Re: Add a Functional Shortcut to TmoleX menu
« Reply #1 on: May 21, 2021, 11:26:08 AM »
The functionals provided by TmoleX are read from an xml file. Please exit TmoleX and edit the file DFT-functionals.xml which can be found in the installation directory of TmoleX under TURBOMOLE/parameter/
Add a section <functional type="long range corrected"> similar to the entry of wB97X. The field <dftkeyword> contains the name of the functional as it has to be added to the input file in the $dft section.
Restart TmoleX, create a new job and click on the 'Configure functional list' as soon as you enter the Method -> Level of Theory panel. There your functional should be present and can be added to the list of your favorite functionals.

Hypersphere

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Re: Add a Functional Shortcut to TmoleX menu
« Reply #2 on: May 21, 2021, 12:23:57 PM »
@uwe: Thank you very much for your helpful reply! In addition to providing the name of the functional, is it also necessary to provide all of the other information about the functional (e.g., exhangename, correlationname, citation, dispersion parameters, etc.)?