Just to add to the discussion: Mulliken charges are flawed in many aspects, but we know how and why, and therefore we accept its use, since it is simple and easily computed. But very dependent on the ...

As pointed out by several people already, some information can be found elsewhere, as in here. And also the differentiation between DFT (exact) and density functional approximations (DFAs), as pointed ...

It depends on what you want from it. If you're an organic chemist, you'd be mostly interested in the type of bond (single, double, triple, aromatic), and for that the bond order is most relevant (but ...

I think it might be good to have a look at SELFIES by Alan Aspuru-Guzik and co-workers: https://github.com/aspuru-guzik-group/selfies From what I remember from his talk in Girona last December, this ...

I'm always using CFOUR for CCSD(T) calculations, so bear with me. With CFOUR you can actually specify the irrep occupations, and works very well for the optimizations. But, there is one big snag. You ...

Probably this recent paper by James Kirkpatrick, Aron Cohen and co-workers is getting closest to it: "Pushing the frontiers of density functionals by solving the fractional electron problem",...

Since the basis set seems to play a big role, from my paper (1999): "A lot of effort has been put into constructing basis sets specially designed for accurate calculations of the polarizability [...