I would like to calculate interactions between metal and waters within Me(H2O)n in which Me is a Period 4 transition metal.
I am thinking about supermolecule with BSSE/CP corrections or SAPT. Is there any known problem for these methods when a transition metal/pseudo potentials involved?
Thank you for any suggestion/hint.
I have proceeded and everything seems fine. Can anyone confirm the only SAPT now working in PSI4 for uhf is sapt0? It seems sapt0-ct does not work for uhf.
You’ll want to pay attention to the
DF_BASIS_ELST Warning in the yellow box here. And the warning in the output file that ECP are correct (though check the occupations) but unoptimized. Correct, open-shell SAPT is for SAPT0 (non-ct) only.