jackwebersdgr
jackwebersdgr
Good to know - even within an RO framework it would be useful to have an atomic spin population API!
Alternatively, if someone could point me to some way to get the AO overlap matrix (or even just the basis set parameters) in a given xTB implementation that would be...
That looks promising, although I'm running into version issues with tblite for my existing code (examples run with incorrect energies and as a result do not converge). Does a similar...
When I install tblite with a fresh install of python the examples given work fine, but when trying to install tblite in the environment for an existing code base I'm...
Ah, I see. I was under the impression that this script would perform the filtration based on matching structure prototypes in MP, but it seems like this also results in...