Hi All. I am using Psi4 in “Psithon” mode. I would like to calculate and visualize localized orbital surfaces, together with the localized orbital energies. Do the functions “build()” and “localize()” work in Psithon mode? Any elucidation of the arguments used in these functions would be helpful (the entries in the manual are not clear to me).
Alternatively, can anyone point me in the direction of free post processing software which can do this job, and work with Psi4. I have researched this a bit, and found a bewildering large mass of software out there. I am using “Multiwfn” which seems powerful, but I find difficult to use. I would welcome any suggestions on free post processing software, visualization software, or the two combined.
Many thanks. Best wishes.