Josh Horton

> The additional keywords should just be folded into the optimization keywords, right? Yeah, that's how it should be done and thats basically what TDKeywords does with the dihedral field....

Thanks, @j-wags for the detailed post on the topic. After thinking about the proposed scheme from the early discussion I would say that it looks good but would suggest some...

Thanks for the response and glad someone else has seen this I thought it was just the way I was using xtb at first. > Are you having any particular...

You can also just set the units on the dataset for example `ds.units = "Hartree / Bohr"` then call to file and this should work. One issue is that only...

@jchodera I have put together a very quick prototype of how this might work in qcsubmit see the [issue](https://github.com/openforcefield/openff-qcsubmit/issues/197) with an example HDF5 file for you to test and the...

#547 also highlights that we are missing testing of some molecule functions, so we should also have another look at coverage.

Hi, @ph7klw76 thanks for testing out QUBEKit sorry that it is not going well, how did you install QUBEKit was it using the conda-forge package? If so please can you...

@ph7klw76 The newest version of QUBEKit (2.1.1) on conda-forge has fixed many issues we were having with complicated environments and performance, I would recommend creating a new environment to install...

Hi, @jennyfothergill thanks for letting us know, please can you check for a json file in the optimisation/conformer folder this should have a more detailed error message from QCEngine.

No problem and thanks for the json file, it looks like the format of the gaussian fchk file has changed between Gaussian09 and Gaussian16 and unfortunately we don't have access...