Interaction between transition metal and waters

SAPT
1

Dear all,

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.

Michael

2

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.

Thanks.

3

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.