I want to do Mulliken population using Psi4. how to do that …
by this i would like to print Orbital energies and kinetic energies
by default it prints ts on;y the orbital energies
how to do it.
Lest takeH2O as an example.
Please help and oblige
Please proofread your posts in future. While I understand that English is not your native language, simply reading your post would have told you that “on;y” needed to be changed.
The only Mulliken analysis that Psi4 supports at present is Mulliken charges. I’m not familiar with “Mulliken kinetic energies.” You would have to code such a thing yourself, either as a contribution to Psi4, or in the style of Psi4Numpy.