TURBOMOLE Users Forum

TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: Michael_Patzschke on September 26, 2023, 02:19:05 PM

Title: NMR only calculates H atoms
Post by: Michael_Patzschke on September 26, 2023, 02:19:05 PM

Hello,

I am trying to use TMoleX for NMR shielding calculations. When I choose NMR in the "Start JOB" part, there are no further options to choose the nuclei the shielding tensor should be calculated for. The program automatically chooses $nucsel "h" and there seems to be no way to change this behaviour. Is there any way to choose the nuclei or at least to calculate the shielding for all nuclei? I know, I could use a text editor to change the nucsel line before submitting, but this somehow seems to defeat the purpose of a GUI.

I am using the latest version of Turbomole and TMoleX.

Kind regards,
Michael

Title: Re: NMR only calculates H atoms
Post by: uwe on September 26, 2023, 04:06:41 PM

Hello,
that seems to be a bug that needs to be fixed. The $nucsel keyword stays in the control file even if an NMR shieldings calculation is started.
I'd recommend to send a bug report to BIOVIA support.