Dear Psi4 experts,
let me ask your advice on the proper use of SAPT0 for the estimation of the energy of interactions between the pi-systems of macroheterocyclic core and phenyl fragments in the axially substituted complex of porphyrazine with Al(III) (please, see the attached Figure).
As far as I understood from the examples in the manual and related papers, I-SAPT is the method developed to deal with this task, but in the 2,4-pentanediol molecule the linking unit is quite simple. Could the similar approach be used for the target AlPz(OPh_f) molecule and do I understand correctly that for this purpose it should be splitted into the fragments: A) Pz (charge: -2, multilicity: 1), B) Ph_f (c: +1, m: 2), C) Al-O (c: +1, m: 2) assuming the zero total charge of the molecule and its singlet ground state (m = 1)?
In some other papers on SAPT I also found that the fragments of interest (here Pz and Ph_f) can be extracted from the optimized structures and used for the SAPT calculations. However, it seems unsuitable in this case assuming the non-inert nature of the -AlO- linker.
Thank you in advance!
