Felipe S. S. Schneider
Felipe S. S. Schneider
Thanks, that is pretty much what I was looking for! Is there a way to mix this solution with the HTML-embedded way of defining coordinates? Something like using ``` 2...
@partridgejiang Excellent, thanks!
Any progress on this? One minor issue I've found regarding writing a parser (related to #808) is that XTB doesn't seem to provide coordinates within the output file. Not sure...
After some tests, I can confirm that removing either `D4` or `gCP(DFT/TZ)`, or even both, does *not* solve the issue. So there is something extra in the output causing this.
@langner The correct label is ORCA.
> ADF: This is probably important, but AFAIK no one has access. I just found this. I have access to ADF if it's still needed.
> @schneiderfelipe Which versions? 2019.3 only.
> Ah, then would you be willing to rerun and upload the unit test suite with that version? :) Sure, I'll just have to wait for services to normalize (some...
Another minor thing is that `push!` is implemented for `Sidebar`, but no data is stored in the object (the work is done on the JavaScript side). This is counter-intuitive, and...
@fonsp Definitely, I've sent you an e-mail. 😃