is there any amount minimum of molecules to run in psi4?
I want running trimer, tetramer, pentamer …
In the error message appears:
SAPT requires active molecule to have 2 fragments, not 3.
In this case, when i running trimer.
Yes, sapt expects exactly 2 fragments, though there’s nothing preventing you from grouping two fragments into 1. Could n-body be what you’re looking for?
I using SAPT0 and want calcule the charge-transfer complex: trimer, tetramer and pentamer.
I fragmented and didn’t occur transfer.
The fragmentation is used to hydrogen-bonded complexes?