How to output localized orbitals in cube file format?


#1

Hi there,

I would like to inspect the LMOs (loc.L) obtained from Boys localization, like e.g.

loc = psi4.core.Localizer.build(‘BOYS’, wfn.basisset(), C)
loc.localize()
loc.L.print_out()

in a cube file. Is there already a (simple) way in PSI4 to do that, like e.g.

cubeprop(wfn)

Any input would be helpful! Thanks.


#2

I asked @francesco, who is behind most of the cube file technology in Psi. His response was, “The answer here is no, but also desperately needed. I think this can be done all on the Python side with a short function.”

So - not at present, but hopefully this will be changing soon.


#3

Thanks for the helpful reply!