Christoph Plett

Hi, currently, there is possibility to define protonation states in QCG. But if you want a certain protonation state that is not favored by our GFN methods, you might add...

Hi, this error can be caused by a few things. Could you please provide the output of crest and have a look at the files 'xtb.out', 'xtb_opt.out', 'xtb_sp.out' and 'iff.out'...

I tested QCG with the current and previous crest version and with every xtb release since 6.4.0. Normally, each of these combinations should be compatible. Yet, I have tested versions...

Hi, I've tested now the current xtb and crest releases via conda and could not reproduce the error. Therefore, I would suggest that it might be a memory problem. How...

Hi, usually, I tried QCG on different Ubuntu versions, but normally this should not be a problem with the Linux distribution.

A short update at this point: this shoud be the same problem as in Issue #135. I fixed the bug with the pull request #139 and as soon as a...

Hi, this error occurs if the xtbiff program was not found. Currently, this has to be added to your PATH variable in order to use QCG. xtbiff is available at:...

Unfortunately, this is currently not possible. But there is work in progress to include the features of xtbiff in the xtb program so that xtbiff will soon not be required...

Hi, I couldn't reproduce the error yet, but it seems to be a problem with the geometry handling. Do other calculations work with the QCG and did you copy exactly...

Hi, somehow this seems to occur only with the conda environment. Thank you for pointing this out. I will try to fix this.