Problem with multimolecular complexes

1

Hi!
is there any amount minimum of molecules to run in psi4?
I want running trimer, tetramer, pentamer …

Best regards!
Leila

2

In the error message appears:
SAPT requires active molecule to have 2 fragments, not 3.
In this case, when i running trimer.

3

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?

1 Like
4

Hi, @loriab!
I used n-body and obtain error:
I add in the input of trimer:
energy(‘energy’, max_nbody=‘3’)

Thanks, Leila.