Jeroen Koopman

Hey, from what I see the protonation tool still introduces some errors (in this case via calling it with `--tautomerize`: ``` __________________________________________ | | | automated tautomerization script | |__________________________________________|...

That's because it's QCxMS and not xTB. The charge is read through the input file, which should not be overwritten by an exterior file. Having all options in one place...

Interesting and probably something to consider. The noble gases are ignored after each step in QCxMS, so adding these under certain conditions has to be checked inside the QCxMS program,...

Interestingly I have witnessed this before, but thought it is a wrong behavior of GFN-xTB. Implementing this requires flexible allocation of the number of nuclei, which has to be done...

The `wrapped_qcxms` is part of the `pqcxms` command to start jobs locally. Did you make sure that you started the job using the `nohub` command? Otherwise it will be terminated...

Hi, at what point do you get this error? Can you send the erroneous output file as well? Nevertheless, I see the two issues here: - the molecule is pretty...

Did it work after increasing the parameters? For Dy, maybe @gorges97 could implement it, if it would be something you really would like to have in PlotMS.

You have to be careful increasing the iee to unrealistically high values. Lets see, you got 92 atoms with 70 eV, you would have a iee/atom of ~0.78 eV/atom. Did...

> That's strange. But if you re-calculate the ground state trajectory it works? Could you provide your qcxms.in file? Well, check again what is written there. Isn't there some kind...

Hello, that sounds very interesting, thanks for sharing! Well, the problem is written right in the output: ``` changed by input: ># EMPTY INPUT FILE Mon Oct 2 22:58:22 CEST...