Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4


I recently began using the SAPT method in Psi4. Typically, SAPT is used for studying dimer models and hydrogen bonding phenomena. However, I have two questions regarding its applicability:

  1. Is it possible to employ SAPT to analyze hydrogen bonding interactions within a single molecule?

  2. Can SAPT be used effectively to analyze the coordination interactions between a metal ion and a bio-organic molecule?

Thank you for your assistance.