Author Topic: pcSseg-n in GUI  (Read 4201 times)

KrisR

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pcSseg-n in GUI
« on: April 17, 2023, 02:32:40 PM »
I've checked the basis files in c:\Program Files\BIOVIA\TmoleX2023\TURBOMOLE\basen\ and the pcSseg-n family is defined however I can't select it in GUI.
In "Basis for elements" it's not shown at all -- only pcseg-n family is listed for single elements, however even this basis-family is not shown in the top "Basis set for all atoms" even if it's available for all atoms in my molecule. One need to select it for every single element in "Basis set for elements".

How to convince TmoleX to show these basis-sets in both fields of "Atomic Attributes" panel?

uwe

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Re: pcSseg-n in GUI
« Reply #1 on: April 17, 2023, 06:05:09 PM »
The list of basis sets that are shown in TmoleX (in the drop-down menu of the individual elements) are taken from a file named basis_set_names.txt which can be found in your TmoleX installation directory.
Changing this file (please make a backup first) and restarting TmoleX will enable the new basis set for all users, so please handle with care...

KrisR

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Re: pcSseg-n in GUI
« Reply #2 on: April 18, 2023, 10:28:59 AM »
Thanks Uwe, that solved problem with basis not shown in "basis for element". Is there also a way to add it to "basis set for all Atoms"?



btw, I just found mistake in basis for boron. the pcSseg-0 and -1 had additional spaces between "b" and basis-name. I'll check later other elements.